smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1C2CC1(C#C)N(C=C)S2(=O)=O | C#CC12CC(C1N)S(=O)(=O)N2C=C | false | CCC1C(C)(C)C2CC1(CC)C2C | O=S1(=O)NC2CC1C2 | 198.247 | 48.9002 | -0.7531 | 3 | 1 | 23 | 63.4 |
C1NC2C3NC1C1=C(OC23)N=CS1 | c1nc2c(s1)C1CNC3C(N1)C3O2 | false | C1CC2CC3C4CCC(CC43)C2C1 | c1nc2c(s1)C1CNC3C(N1)C3O2 | 195.247 | 47.9854 | -0.1112 | 5 | 2 | 22 | 46.18 |
CC12C3CC(C(C=C)C1N3)S2(=O)=O | C=CC1C2NC3CC1S(=O)(=O)C32C | false | CCC1C2CC3CC1C3(C)C2(C)C | O=S1(=O)C2CC3NC(C2)C31 | 199.275 | 50.1285 | 0.0884 | 3 | 1 | 26 | 46.17 |
CNS(=O)(=O)N(C)N1CC(C1)C#N | CNS(=O)(=O)N(C)N1CC(C#N)C1 | false | CCC1CC(C(C)C(C)(C)CC)C1 | C1CNC1 | 204.255 | 46.4185 | -1.24722 | 4 | 1 | 25 | 76.44 |
C=C(C1CCS1(=O)=O)C1COCO1 | C=C(C1COCO1)C1CCS1(=O)=O | false | CC(C1CCCC1)C1CCC1(C)C | C=C(C1COCO1)C1CCS1(=O)=O | 204.247 | 47.0238 | 0.1026 | 4 | 0 | 25 | 52.6 |
CC1C(C(O)C1=O)C1=C(O)SC=N1 | CC1C(=O)C(O)C1c1ncsc1O | false | CC1CCCC1C1C(C)C(C)C1C | O=C1CC(c2cscn2)C1 | 199.231 | 46.6976 | 0.512 | 5 | 2 | 22 | 70.42 |
CCNC1CS(=O)(=O)CC1ON=C | C=NOC1CS(=O)(=O)CC1NCC | false | CCCC1CC(C)(C)CC1CCC | O=S1(=O)CCCC1 | 206.267 | 50.5405 | -0.6063 | 5 | 1 | 27 | 67.76 |
NCC1=CSC(=N)N1C=COC=O | N=c1scc(CN)n1C=COC=O | false | CCCCCC1C(C)CCC1CC | N=c1[nH]ccs1 | 199.235 | 48.5341 | 0.08897 | 6 | 2 | 22 | 81.1 |
COC1C(C)N=C2NC(=S)NNC12 | COC1C(C)N=C2NC(=S)NNC21 | false | CCC1C(C)CC2CC(C)CCC21 | S=C1NNC2CCN=C2N1 | 200.267 | 53.4871 | -0.8471 | 4 | 3 | 25 | 57.68 |
COC1(C)C(C=CS1(=O)=O)N=CN | COC1(C)C(N=CN)C=CS1(=O)=O | false | CCCC1CCC(C)(C)C1(C)CC | O=S1(=O)C=CCC1 | 204.251 | 49.9412 | -0.3533 | 4 | 1 | 25 | 81.75 |
COC(C#CC)C(O)C1=CSC=N1 | CC#CC(OC)C(O)c1cscn1 | false | CCCC(CC)C(C)C1CCCC1 | c1cscn1 | 197.259 | 51.3208 | 1.2148 | 4 | 1 | 24 | 42.35 |
NC1=CC=C(Cl)C(=N)N1CC1CC1 | N=c1c(Cl)ccc(N)n1CC1CC1 | false | CC1CCC(C)C(CC2CC2)C1C | N=c1ccccn1CC1CC1 | 197.669 | 52.4331 | 1.61317 | 3 | 2 | 25 | 54.8 |
CC#CC1(CN1C)C1=CC=C(C)S1 | CC#CC1(c2ccc(C)s2)CN1C | false | CCCC1(C2CCC(C)C2)CC1C | c1csc(C2CN2)c1 | 191.299 | 56.814 | 2.22052 | 2 | 0 | 26 | 3.01 |
C=C1C2N3C(=O)C=CC23CS1(=O)=O | C=C1C2N3C(=O)C=CC23CS1(=O)=O | true | CC1CCC23CC(C)(C)C(C)C2C13 | C=C1C2N3C(=O)C=CC23CS1(=O)=O | 197.215 | 45.4318 | -0.5521 | 3 | 0 | 20 | 54.22 |
CC1C(OC=CS1(=O)=O)C1CCO1 | CC1C(C2CCO2)OC=CS1(=O)=O | false | CC1C(C2CCC2)CCCC1(C)C | O=S1(=O)C=COC(C2CCO2)C1 | 204.247 | 46.7518 | 0.4486 | 4 | 0 | 25 | 52.6 |
CC1CCC2=C3SC=CC3=CN2N1 | CC1CCc2c3sccc3cn2N1 | false | CC1CCC2C(C1)CC1CCCC12 | c1cc2cn3c(c2s1)CCCN3 | 192.287 | 56.9587 | 2.581 | 3 | 1 | 25 | 16.96 |
NCC1CC11NC(=S)N(N=C)C1=O | C=NN1C(=O)C2(CC2CN)NC1=S | false | CCC1C(C)CC2(CC2CC)C1C | O=C1NC(=S)NC12CC2 | 198.251 | 52.0211 | -0.9639 | 4 | 2 | 23 | 70.72 |
O=S1(=O)CNCC=CC(=C1)N1CC1 | O=S1(=O)C=C(N2CC2)C=CCNC1 | false | CC1(C)CCCCCC(C2CC2)C1 | O=S1(=O)C=C(N2CC2)C=CCNC1 | 200.263 | 50.5855 | -0.3249 | 4 | 1 | 25 | 49.18 |
NC=C1C(O)C=CCN(N)S1(=O)=O | NC=C1C(O)C=CCN(N)S1(=O)=O | true | CCC1C(C)CCCC(C)C1(C)C | C=C1CC=CCNS1(=O)=O | 205.239 | 47.2304 | -1.7773 | 5 | 3 | 24 | 109.65 |
CC1CNCCCOCS(=O)(=O)C1 | CC1CNCCCOCS(=O)(=O)C1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)CCCNCCCOC1 | 207.295 | 51.2565 | 0.0047 | 4 | 1 | 30 | 55.4 |
CC1(CCCC(=C)CN1)S(O)(=O)=O | C=C1CCCC(C)(S(=O)(=O)O)NC1 | false | CC1CCCC(C)(C(C)(C)C)CC1 | C=C1CCCCNC1 | 205.279 | 50.9473 | 0.9201 | 3 | 2 | 28 | 66.4 |
CC1=C2NCCC2=C2SC(=O)NN12 | Cc1c2c(c3sc(=O)[nH]n13)CCN2 | false | CC1CC2C(C)C3CCCC3C2C1 | O=c1[nH]n2cc3c(c2s1)CCN3 | 195.247 | 52.8254 | 0.96552 | 4 | 2 | 22 | 49.3 |
CC(C)(N)C1=CN=CN1S(C)(=O)=O | CC(C)(N)c1cncn1S(C)(=O)=O | false | CC(C)(C)C1CCCC1C(C)(C)C | c1c[nH]cn1 | 203.267 | 49.6822 | -0.1154 | 5 | 1 | 26 | 77.98 |
CCNCC1=CC=C(S1)C(C)(C)O | CCNCc1ccc(C(C)(C)O)s1 | false | CCCCC1CCC(C(C)(C)C)C1 | c1ccsc1 | 199.319 | 56.9445 | 2.085 | 3 | 2 | 30 | 32.26 |
CON1CC(C)(C)N=C(N)S1(=O)=O | CON1CC(C)(C)N=C(N)S1(=O)=O | true | CCC1CC(C)(C)CC(C)C1(C)C | O=S1(=O)C=NCCN1 | 207.255 | 48.3362 | -0.7135 | 5 | 1 | 26 | 84.99 |
CNC(CN)C1=C(C)N=C(OC)S1 | CNC(CN)c1sc(OC)nc1C | false | CCC1CC(C)C(C(CC)CC)C1 | c1cscn1 | 201.295 | 54.2581 | 0.67932 | 5 | 2 | 28 | 60.17 |
O=CC(C1NC1C=O)C1=CC=NS1 | O=CC1NC1C(C=O)c1ccns1 | false | CCC1CC1C(CC)C1CCCC1 | c1cc(CC2CN2)sn1 | 196.231 | 47.6947 | -0.0351 | 5 | 1 | 21 | 68.97 |
NCC1C2N1S(=O)(=O)C1C(O)C21N | NCC1C2N1S(=O)(=O)C1C(O)C21N | true | CCC1C2C1C1(C)C(C)C1C2(C)C | O=S1(=O)C2CC2C2CN21 | 205.239 | 44.1024 | -3.2181 | 5 | 3 | 24 | 109.42 |
CC12COCOC1CC1=C2N=NS1 | CC12COCOC1Cc1snnc12 | false | CC12CCCCC1CC1CCCC12 | C1OCC2c3nnsc3CC2O1 | 198.247 | 46.657 | 0.7248 | 5 | 0 | 23 | 44.24 |
NC1=CN2CC(C=O)C(O)C2=C1Cl | Nc1cn2c(c1Cl)C(O)C(C=O)C2 | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2n(c1)CCC2 | 200.625 | 48.3682 | 0.5858 | 4 | 2 | 22 | 68.25 |
CC=CC1N=C2SNC(C)=C2C1C | CC=CC1N=C2SNC(C)=C2C1C | true | CCCC1CC2CCC(C)C2C1C | C1=C2CCN=C2SN1 | 194.303 | 58.6277 | 2.5047 | 3 | 1 | 27 | 24.39 |
ClC1=CN=C2NC(CC3CN3)C2=C1 | Clc1cnc2c(c1)C(CC1CN1)N2 | false | CC1CCC2CC(CC3CC3)C2C1 | c1cnc2c(c1)C(CC1CN1)N2 | 195.653 | 52.0184 | 1.5635 | 3 | 2 | 23 | 46.86 |
CC#CCC12CC1NC1=CSC=C21 | CC#CCC12CC1Nc1cscc12 | false | CCCCC12CC1CC1CCCC12 | c1scc2c1NC1CC21 | 189.283 | 56.0917 | 2.5971 | 2 | 1 | 24 | 12.03 |
O=C(C=CN1CC1)C1=CNSC1=O | O=C(C=CN1CC1)c1c[nH]sc1=O | false | CC1CCCC1C(C)CCC1CC1 | O=C(C=CN1CC1)c1c[nH]sc1=O | 196.231 | 49.9832 | 0.4484 | 4 | 1 | 21 | 52.94 |
O=CC1CC2=C(CNN=C1)SN=N2 | O=CC1C=NNCc2snnc2C1 | false | CCC1CCCCC2CCCC2C1 | C1=NNCc2snnc2CC1 | 196.235 | 48.4987 | -0.0153 | 6 | 1 | 21 | 67.24 |
CC1(O)C2NC(=S)NN=CC(=O)C12 | CC1(O)C2NC(=S)NN=CC(=O)C21 | false | CC1CCCC(C)C2C(C1)C2(C)C | O=C1C=NNC(=S)NC2CC12 | 199.235 | 50.2702 | -1.2316 | 4 | 3 | 22 | 73.72 |
CN1C2C3CCC(=C)C1C3S2(=O)=O | C=C1CCC2C3C1N(C)C2S3(=O)=O | false | CC1CCC2C3C(C)C1C2C3(C)C | C=C1CCC2C3NC1C2S3(=O)=O | 199.275 | 49.9108 | 0.3897 | 3 | 0 | 26 | 37.38 |
CN1CC2=C(C=CS2)N1C=NN=C | C=NN=CN1c2ccsc2CN1C | false | CCCCC1C(C)CC2CCCC21 | c1cc2c(s1)CNN2 | 194.263 | 56.306 | 1.5588 | 4 | 0 | 23 | 31.2 |
CC1CC2(CCO2)CNS(=O)(=O)N1 | CC1CC2(CCO2)CNS(=O)(=O)N1 | true | CC1CC(C)(C)CCC2(CCC2)C1 | O=S1(=O)NCCC2(CCO2)CN1 | 206.267 | 47.4372 | -0.6383 | 3 | 2 | 27 | 67.43 |
NC=C(C=O)C1(CCS1(=O)=O)C=O | NC=C(C=O)C1(C=O)CCS1(=O)=O | false | CCC(CC)C1(CC)CCC1(C)C | O=S1(=O)CCC1 | 203.219 | 45.5332 | -1.2159 | 5 | 1 | 22 | 94.3 |
CC(C1C(=C)COC1=C)S(N)(=O)=O | C=C1COC(=C)C1C(C)S(N)(=O)=O | false | CC1CCC(C)C1C(C)C(C)(C)C | C=C1COC(=C)C1 | 203.263 | 50.2912 | 0.3797 | 3 | 1 | 26 | 69.39 |
CC#CC1=C(C)NC2=C1SN=C2N | CC#Cc1c(C)[nH]c2c(N)nsc12 | false | CCCC1C(C)CC2C(C)CCC12 | c1cc2sncc2[nH]1 | 191.259 | 55.6721 | 1.88642 | 3 | 2 | 22 | 54.7 |
CCCCN1SC(=O)C2=C1C=CO2 | CCCCn1sc(=O)c2occc21 | false | CCCCC1CC(C)C2CCCC12 | O=c1s[nH]c2ccoc12 | 197.259 | 53.259 | 2.4561 | 4 | 0 | 24 | 35.14 |
CC(=C)C(O)(C=C)C1=NN=C(C)S1 | C=CC(O)(C(=C)C)c1nnc(C)s1 | false | CCC(C)(C(C)C)C1CCC(C)C1 | c1nncs1 | 196.275 | 53.5538 | 1.79622 | 4 | 1 | 25 | 46.01 |
CC1=C(OCC1)C1=C(Cl)C(N)=NS1 | CC1=C(c2snc(N)c2Cl)OCC1 | false | CC1CCC(C2CCCC2C)C1C | C1=C(c2ccns2)OCC1 | 216.693 | 54.6994 | 2.53 | 4 | 1 | 22 | 48.14 |
NC1=NC2=C(S1)C1=C(S2)C(=C)C=N1 | C=C1C=Nc2c1sc1nc(N)sc21 | false | CC1CC2CC3C(C)CCC3C2C1 | C=C1C=Nc2c1sc1ncsc21 | 207.283 | 59.0954 | 2.6691 | 5 | 1 | 18 | 51.27 |
O=S1(=O)NCC2=C1C(CO2)N1CC1 | O=S1(=O)NCC2=C1C(N1CC1)CO2 | false | CC1(C)CCC2CCC(C3CC3)C21 | O=S1(=O)NCC2=C1C(N1CC1)CO2 | 202.235 | 45.2615 | -1.1546 | 4 | 1 | 23 | 58.41 |
N=C1N=CSN1C=CCCNC=O | N=c1ncsn1C=CCCNC=O | false | CCCCCCCC1CCCC1C | N=c1ncs[nH]1 | 198.251 | 49.9724 | 0.03087 | 5 | 2 | 23 | 70.77 |
CCN1CC2=C(C(=N)SN2)C(=O)C1 | CCN1CC(=O)c2c([nH]sc2=N)C1 | false | CCC1CC(C)C2C(C)CCC2C1 | N=c1s[nH]c2c1C(=O)CNC2 | 197.263 | 49.8059 | 0.57387 | 4 | 2 | 24 | 59.95 |
ON1C=CCC(CS1(=O)=O)N1CC1 | O=S1(=O)CC(N2CC2)CC=CN1O | false | CC1CCCC(C2CC2)CC1(C)C | O=S1(=O)CC(N2CC2)CC=CN1 | 204.251 | 46.5303 | -0.391 | 4 | 1 | 25 | 60.62 |
CC(=O)C1(O)CNCCNS1(=O)=O | CC(=O)C1(O)CNCCNS1(=O)=O | true | CC(C)C1(C)CCCCCC1(C)C | O=S1(=O)CCNCCN1 | 208.239 | 45.423 | -2.2134 | 5 | 3 | 25 | 95.5 |
CC1=C(C)C2=NSC=C2N1C(N)=O | Cc1c(C)n(C(N)=O)c2csnc12 | false | CC(C)C1C(C)C(C)C2CCCC21 | c1cc2nscc2[nH]1 | 195.247 | 52.0654 | 1.64144 | 4 | 1 | 22 | 60.91 |
C=CS(=O)(=O)CNC1=CC(=O)NS1 | C=CS(=O)(=O)CNc1cc(=O)[nH]s1 | false | CCC(C)(C)CCC1CCC(C)C1 | O=c1ccs[nH]1 | 220.275 | 52.5462 | 0.3641 | 5 | 2 | 21 | 79.03 |
CC1=CCOCC(=C1)S(=O)(=O)C#C | C#CS(=O)(=O)C1=CC(C)=CCOC1 | false | CCC(C)(C)C1CCCCC(C)C1 | C1=CCOCC=C1 | 198.243 | 50.4118 | 0.8523 | 3 | 0 | 23 | 43.37 |
COCC1=C(NC(S1)=NC)C(N)=N | CN=c1[nH]c(C(=N)N)c(COC)s1 | false | CCCC1CC(CC)CC1C(C)C | N=c1[nH]ccs1 | 200.267 | 51.8858 | 0.03717 | 4 | 3 | 25 | 87.25 |
CCOC1=C(N)C2=NCC=NN2S1 | CCOC1=C(N)C2=NCC=NN2S1 | true | CCCC1CC2CCCCC2C1C | C1=CC2=NCC=NN2S1 | 198.251 | 53.0634 | 0.5124 | 6 | 1 | 23 | 63.21 |
CCC12CC1CS(=O)(=O)C(=O)C2=C | C=C1C(=O)S(=O)(=O)CC2CC12CC | false | CCC12CC1CC(C)(C)C(C)C2C | C=C1C(=O)S(=O)(=O)CC2CC12 | 200.259 | 48.7648 | 0.9139 | 3 | 0 | 25 | 51.21 |
CNCC1=NC2=C(CCC2(C)C)S1 | CNCc1nc2c(s1)CCC2(C)C | false | CCCC1CC2CCC(C)(C)C2C1 | c1nc2c(s1)CCC2 | 196.319 | 56.2247 | 2.0863 | 3 | 1 | 29 | 24.92 |
CC1=COC2=CSC=C2C1(O)C=O | CC1=COc2cscc2C1(O)C=O | false | CCC1(C)C(C)CCC2CCCC21 | C1=COc2cscc2C1 | 196.227 | 48.6648 | 1.4308 | 4 | 1 | 21 | 46.53 |
CC1CC1N1SC(CCO)=CC1=N | CC1CC1n1sc(CCO)cc1=N | false | CCCC1CC(C)C(C2CC2C)C1 | N=c1ccsn1C1CC1 | 198.291 | 51.7715 | 1.14477 | 4 | 2 | 27 | 49.01 |
CC1(C)CC2C3CC(OC23)S1(=O)=O | CC1(C)CC2C3CC(OC32)S1(=O)=O | false | CC1(C)CC2C3CC(CC32)C1(C)C | O=S1(=O)CCC2C3CC1OC23 | 202.275 | 47.8738 | 0.9445 | 3 | 0 | 27 | 43.37 |
CC1(O)CC11C(OCS1(=O)=O)C#N | CC1(O)CC12C(C#N)OCS2(=O)=O | false | CCC1CCC(C)(C)C12CC2(C)C | O=S1(=O)COCC12CC2 | 203.219 | 42.2446 | -0.82542 | 5 | 1 | 22 | 87.39 |
OC12CC(C1)C1(O)CC(C2)S1(=O)=O | O=S1(=O)C2CC3(O)CC(C3)C1(O)C2 | false | CC12CC3CC(C)(C(C1)C2)C3(C)C | O=S1(=O)C2CC3CC(C3)C1C2 | 204.247 | 44.5654 | -0.5931 | 4 | 2 | 25 | 74.6 |
NC1=CC(=O)C=CCCS(=O)(=O)O1 | NC1=CC(=O)C=CCCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)CC(C)C1 | O=C1C=CCCS(=O)(=O)OC=C1 | 203.219 | 45.9062 | -0.3381 | 5 | 1 | 22 | 86.46 |
CCC1C(C1C1=CC=CS1)C(C)=O | CCC1C(C(C)=O)C1c1cccs1 | false | CCC1C(C(C)C)C1C1CCCC1 | c1csc(C2CC2)c1 | 194.299 | 55.012 | 3.0767 | 2 | 0 | 27 | 17.07 |
CC(NN=C1SNC=C1C=N)C#N | CC(C#N)NN=c1s[nH]cc1C=N | false | CCC(C)CCC1CCCC1CC | N=c1cc[nH]s1 | 195.251 | 50.3291 | 0.39125 | 5 | 3 | 22 | 87.82 |
CCCC1CNS(=O)(=O)OCC1=C | C=C1COS(=O)(=O)NCC1CCC | false | CCCC1CCC(C)(C)CCC1C | C=C1CCNS(=O)(=O)OC1 | 205.279 | 50.4125 | 0.8235 | 3 | 1 | 28 | 55.4 |
S=C1NC2COC2CC2CCON12 | S=C1NC2COC2CC2CCON12 | true | CC1CC2CCC2CC2CCCC12 | S=C1NC2COC2CC2CCON12 | 200.263 | 50.0747 | 0.0379 | 3 | 1 | 25 | 33.73 |
NC1=C(NCC2CCC2)C(=O)SN1 | Nc1[nH]sc(=O)c1NCC1CCC1 | false | CC1CCC(C)C1CCC1CCC1 | O=c1s[nH]cc1NCC1CCC1 | 199.279 | 55.1828 | 1.2306 | 4 | 3 | 26 | 70.91 |
CC1CC=CC(C)N(C1)C(=S)NO | CC1CC=CC(C)N(C(=S)NO)C1 | false | CCC(C)C1CC(C)CCCC1C | C1=CCNCCC1 | 200.307 | 56.6092 | 1.5366 | 2 | 2 | 29 | 35.5 |
NC(C1CO1)C1=NC=C(S1)C1CN1 | NC(c1ncc(C2CN2)s1)C1CO1 | false | CC(C1CC1)C1CCC(C2CC2)C1 | c1nc(CC2CO2)sc1C1CN1 | 197.263 | 49.5261 | 0.186 | 5 | 2 | 24 | 73.38 |
CN(C(=S)NO)C1=C(C)C=C(O)N1 | Cc1cc(O)[nH]c1N(C)C(=S)NO | false | CCC(C)C(C)C1CC(C)CC1C | c1cc[nH]c1 | 201.251 | 53.1177 | 0.72862 | 3 | 4 | 24 | 71.52 |
CCC1(O)C(=O)C(O)C2=C1C=NS2 | CCC1(O)C(=O)C(O)c2sncc21 | false | CCC1(C)C(C)C(C)C2CCCC21 | O=C1Cc2cnsc2C1 | 199.231 | 46.2686 | 0.3568 | 5 | 2 | 22 | 70.42 |
CS(=O)(=O)NC1=COC(C=C1)C#N | CS(=O)(=O)NC1=COC(C#N)C=C1 | false | CCC1CCC(CC(C)(C)C)CC1 | C1=CCOC=C1 | 200.219 | 45.6885 | -0.14442 | 4 | 1 | 21 | 79.19 |
CC1=C(Cl)C(NC=N)=C(N)NC1=O | Cc1c(Cl)c(NC=N)c(N)[nH]c1=O | false | CCCC1C(C)CC(C)C(C)C1C | O=c1cccc[nH]1 | 200.629 | 53.6285 | 0.93789 | 3 | 4 | 22 | 94.76 |
NC1CC2CS(=O)(=O)N2C(=O)C1N | NC1CC2CS(=O)(=O)N2C(=O)C1N | true | CC1CC2CC(C)(C)C2C(C)C1C | O=C1CCCC2CS(=O)(=O)N12 | 205.239 | 44.9886 | -2.4147 | 5 | 2 | 24 | 106.49 |
CCCC1=C(C)N(N)C(NC)=C1Cl | CCCc1c(Cl)c(NC)n(N)c1C | false | CCCC1C(C)C(C)C(CC)C1C | c1cc[nH]c1 | 201.701 | 57.8711 | 2.15792 | 3 | 2 | 29 | 42.98 |
CC1(N)CCN=C(CC1)NC(N)=S | CC1(N)CCN=C(NC(N)=S)CC1 | false | CC(C)CC1CCCC(C)(C)CC1 | C1=NCCCCC1 | 200.311 | 58.6665 | 0.1194 | 3 | 3 | 29 | 76.43 |
COCC=CC(=C)C1=CC(N)=CS1 | C=C(C=CCOC)c1cc(N)cs1 | false | CCCCCC(C)C1CCC(C)C1 | c1ccsc1 | 195.287 | 58.7814 | 2.5461 | 3 | 1 | 26 | 35.25 |
CC=CC(C)(CC(C)O)NC(N)=S | CC=CC(C)(CC(C)O)NC(N)=S | true | CCCC(C)(CC(C)C)CC(C)C | 202.323 | 59.4379 | 0.9253 | 2 | 3 | 31 | 58.28 | |
NCC1(CCOC1)N=C1NC=CS1 | NCC1(N=c2[nH]ccs2)CCOC1 | false | CCC1(CC2CCCC2)CCCC1 | c1csc(=NC2CCOC2)[nH]1 | 199.279 | 51.4541 | 0.0947 | 4 | 2 | 26 | 63.4 |
CC1CC11OCC2C1=CCS2(=O)=O | CC1CC12OCC1C2=CCS1(=O)=O | false | CC1CC12CCC1C2CCC1(C)C | O=S1(=O)CC=C2C1COC21CC1 | 200.259 | 48.1218 | 0.5186 | 3 | 0 | 25 | 43.37 |
OC12CS(=O)(=O)C3NC13C1CC2N1 | O=S1(=O)CC2(O)C3CC(N3)C23NC31 | false | CC1(C)CC2(C)C3CC(C3)C23CC13 | O=S1(=O)CC2C3CC(N3)C23NC31 | 202.235 | 43.72 | -2.4419 | 5 | 3 | 23 | 88.34 |
C1OC2=C(SC3=C2C=COC3)C=C1 | C1=Cc2sc3c(c2OC1)C=COC3 | false | C1CCC2C(C1)CC1CCCCC12 | C1=Cc2sc3c(c2OC1)C=COC3 | 192.239 | 52.671 | 2.6546 | 3 | 0 | 21 | 18.46 |
CS(=O)(=O)N(C=C)C(=O)C#CC#N | C=CN(C(=O)C#CC#N)S(C)(=O)=O | false | CCCCC(C)C(CC)C(C)(C)C | 198.203 | 45.2758 | -0.55492 | 4 | 0 | 19 | 78.24 | |
OC1=C(CC(=O)NN=C)C(Cl)=CS1 | C=NNC(=O)Cc1c(Cl)csc1O | false | CCCC(C)CC1C(C)CCC1C | c1ccsc1 | 218.665 | 52.3895 | 1.3814 | 4 | 2 | 20 | 61.69 |
NC(=S)N1C(CC#N)CCC1C=O | N#CCC1CCC(C=O)N1C(N)=S | false | CCCC1CCC(CC)C1C(C)C | C1CCNC1 | 197.263 | 51.7284 | 0.17558 | 3 | 1 | 24 | 70.12 |
CC(C)(C)C(=NN)N=C1SNC=C1 | CC(C)(C)C(=NN)N=c1cc[nH]s1 | false | CCC(CC1CCCC1)C(C)(C)C | N=c1cc[nH]s1 | 198.295 | 55.3101 | 1.2952 | 3 | 2 | 27 | 66.53 |
NC1=NC(C#C)=C(NC2COC2)S1 | C#Cc1nc(N)sc1NC1COC1 | false | CCC1CC(C)CC1CC1CCC1 | c1ncc(NC2COC2)s1 | 195.247 | 52.6911 | 0.5173 | 5 | 2 | 22 | 60.17 |
CCCC1C(C)S(=O)(=O)OCC1=C | C=C1COS(=O)(=O)C(C)C1CCC | false | CCCC1C(C)CCC(C)(C)C1C | C=C1CCS(=O)(=O)OC1 | 204.291 | 51.8718 | 1.7074 | 3 | 0 | 29 | 43.37 |
CC1NCC2C1C2C1=CC=C(N)S1 | CC1NCC2C(c3ccc(N)s3)C12 | false | CC1CCC(C2C3CCC(C)C32)C1 | c1csc(C2C3CNCC32)c1 | 194.303 | 55.9171 | 1.6516 | 3 | 2 | 27 | 38.05 |
CN1N=CC(=CC1=N)S(=O)(=O)C=C | C=CS(=O)(=O)c1cnn(C)c(=N)c1 | false | CCC(C)(C)C1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 199.235 | 46.4455 | -0.18323 | 5 | 1 | 22 | 75.81 |
CC(C1(C)COS1(=O)=O)S(C)(=O)=O | CC(C1(C)COS1(=O)=O)S(C)(=O)=O | true | CC(C(C)(C)C)C1(C)CCC1(C)C | O=S1(=O)CCO1 | 228.291 | 47.5826 | -0.4618 | 5 | 0 | 25 | 77.51 |
OC1C(NS1(=O)=O)C1=CC=CCC1 | O=S1(=O)NC(C2=CC=CCC2)C1O | false | CC1C(C2CCCCC2)CC1(C)C | O=S1(=O)CC(C2=CC=CCC2)N1 | 201.247 | 48.3073 | -0.1172 | 3 | 2 | 24 | 66.4 |
COC1=CC=C(Cl)C(CC2CN2)=C1 | COc1ccc(Cl)c(CC2CN2)c1 | false | CCC1CCC(C)C(CC2CC2)C1 | c1ccc(CC2CN2)cc1 | 197.665 | 53.4987 | 1.8629 | 2 | 1 | 25 | 31.17 |
CN=C1SNC(=N1)C(=C)CC1CC1 | C=C(CC1CC1)c1nc(=NC)s[nH]1 | false | CCC1CCC(C(C)CC2CC2)C1 | C=C(CC1CC1)c1nc(=N)s[nH]1 | 195.291 | 54.3267 | 1.815 | 3 | 1 | 26 | 41.04 |
CC(=O)C1=COC2C1=COS2(=O)=O | CC(=O)C1=COC2C1=COS2(=O)=O | true | CC(C)C1CCC2C1CCC2(C)C | O=S1(=O)OC=C2C=COC21 | 202.187 | 41.7248 | 0.0595 | 5 | 0 | 19 | 69.67 |
CC(C)(C)N1CC(N)C(N)S1(=O)=O | CC(C)(C)N1CC(N)C(N)S1(=O)=O | true | CC1CC(C(C)(C)C)C(C)(C)C1C | O=S1(=O)CCCN1 | 207.299 | 51.3296 | -0.9576 | 4 | 2 | 30 | 89.42 |
CC12CC(CC1=O)C2C1=NSN=C1 | CC12CC(CC1=O)C2c1cnsn1 | false | CC1CC2CC1(C)C2C1CCCC1 | O=C1CC2CC1C2c1cnsn1 | 194.259 | 48.488 | 1.6207 | 4 | 0 | 23 | 42.85 |
CC=CC(=O)C1=CC(=N)N(S1)C=O | CC=CC(=O)c1cc(=N)n(C=O)s1 | false | CCCC(C)C1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 196.231 | 49.4567 | 0.82617 | 5 | 1 | 21 | 62.92 |
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