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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=N)NCC1C2N1C=CS2(=O)=O | N=C(N)NCC1C2N1C=CS2(=O)=O | false | CC(C)CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CN2CC21 | 202.239 | 47.3916 | -1.62063 | 4 | 3 | 23 | 99.05 |
C=CC12COCC(CCO1)S2(=O)=O | C=CC12COCC(CCO1)S2(=O)=O | true | CCC12CCCC(CCC1)C2(C)C | O=S1(=O)C2CCOC1COC2 | 204.247 | 47.0238 | 0.1026 | 4 | 0 | 25 | 52.6 |
CC1C(NC(=S)NC1C1CN1)C#C | C#CC1NC(=S)NC(C2CN2)C1C | false | CCC1CC(C)CC(C2CC2)C1C | S=C1NCCC(C2CN2)N1 | 195.291 | 56.2331 | -0.5576 | 2 | 3 | 26 | 46 |
CC(=O)NC1=CS(=O)(=O)C(=N)N1O | CC(=O)NC1=CS(=O)(=O)C(=N)N1O | true | CC(C)CC1CC(C)(C)C(C)C1C | N=C1NC=CS1(=O)=O | 205.195 | 42.1717 | -1.02423 | 5 | 3 | 20 | 110.56 |
CCN(N1CC2CC1C2)S(C)(=O)=O | CCN(N1CC2CC1C2)S(C)(=O)=O | true | CCC(C1CC2CC1C2)C(C)(C)C | C1NC2CC1C2 | 204.295 | 50.4418 | 0.2771 | 3 | 0 | 29 | 40.62 |
O=C1CN=C2CS(=O)(=O)NN2C=C1 | O=C1C=CN2NS(=O)(=O)CC2=NC1 | false | CC1CCC2CC(C)(C)CC2CC1 | O=C1C=CN2NS(=O)(=O)CC2=NC1 | 201.207 | 45.2105 | -1.3687 | 5 | 1 | 20 | 78.84 |
CC(=C)OCC1=NOC2=C1SC=N2 | C=C(C)OCc1noc2ncsc12 | false | CC(C)CCC1CCC2CCCC21 | c1nc2oncc2s1 | 196.231 | 49.284 | 2.3345 | 5 | 0 | 21 | 48.15 |
CS(=O)(=O)CC1=NSC2=C1OCC2 | CS(=O)(=O)Cc1nsc2c1OCC2 | false | CC(C)(C)CC1CCC2CCCC21 | c1nsc2c1OCC2 | 219.287 | 49.8608 | 0.6226 | 5 | 0 | 22 | 56.26 |
CC1C2CC(C2)C2C1CN2C(N)=S | CC1C2CC(C2)C2C1CN2C(N)=S | true | CC(C)C1CC2C(C)C3CC(C3)C12 | C1NC2C1CC1CC2C1 | 196.319 | 56.1474 | 1.2063 | 1 | 1 | 29 | 29.26 |
ON1C2=C(CC(=C)C1=O)SC(=O)N2 | C=C1Cc2sc(=O)[nH]c2N(O)C1=O | false | CC1CC2CC(C)C(C)C(C)C2C1 | C=C1Cc2sc(=O)[nH]c2NC1=O | 198.203 | 47.0562 | 0.2709 | 4 | 2 | 19 | 73.4 |
C=C1CNS(=O)(=O)C2CC1C1NC21 | C=C1CNS(=O)(=O)C2CC1C1NC12 | false | CC1CCC(C)(C)C2CC1C1CC12 | C=C1CNS(=O)(=O)C2CC1C1NC12 | 200.263 | 48.6692 | -0.7955 | 3 | 2 | 25 | 68.11 |
CCC(=NO)C1CC2=C(O1)SN=N2 | CCC(=NO)C1Cc2nnsc2O1 | false | CCC(CC)C1CC2CCCC2C1 | C1Cc2nnsc2O1 | 199.235 | 47.5415 | 1.0818 | 6 | 1 | 22 | 67.6 |
CNC1=CSC(=O)N1C(N)=CC=O | CNc1csc(=O)n1C(N)=CC=O | false | CCCC(C)C1C(C)CCC1CC | O=c1[nH]ccs1 | 199.235 | 52.6501 | -0.0925 | 6 | 2 | 22 | 77.12 |
OCCC1C=CON2SN=CC2=N1 | OCCC1C=CON2SN=CC2=N1 | true | CCCC1CCCC2CCCC2C1 | C1=CON2SN=CC2=NC1 | 199.235 | 51.0728 | 0.5444 | 6 | 1 | 22 | 57.42 |
CCC1C2=C(NCC1=CC)C=NS2 | CC=C1CNc2cnsc2C1CC | false | CCC1CCC2CCCC2C1CC | C=C1CNc2cnsc2C1 | 194.303 | 57.3927 | 3.0085 | 3 | 1 | 27 | 24.92 |
OC1=COC2=C1SC(=C2)C#CC=C | C=CC#Cc1cc2occ(O)c2s1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 190.223 | 52.8308 | 2.7374 | 3 | 1 | 19 | 33.37 |
CCC1=CNC(=S)NC2(CC12)C#C | C#CC12CC1C(CC)=CNC(=S)N2 | false | CCC1CCC(C)CC2(CC)CC12 | S=C1NC=CC2CC2N1 | 192.287 | 56.9144 | 1.1499 | 1 | 2 | 25 | 24.06 |
CC1=CS(=O)(=O)NCC2COC1O2 | CC1=CS(=O)(=O)NCC2COC1O2 | true | CC1CC(C)(C)CCC2CCC1C2 | O=S1(=O)C=CC2OCC(CN1)O2 | 205.235 | 45.2925 | -0.4353 | 4 | 1 | 24 | 64.63 |
CC1N2CC(C2)OC2=C(O)SN=C12 | CC1c2nsc(O)c2OC2CN1C2 | false | CC1CCC2C(C)C3CC(C3)CC12 | c1snc2c1OC1CN(C2)C1 | 198.247 | 48.1828 | 0.9863 | 5 | 1 | 23 | 45.59 |
CCN(O)C1=NC(=O)C(Cl)=C(C)N1 | CCN(O)c1nc(=O)c(Cl)c(C)[nH]1 | false | CCC(C)C1CC(C)C(C)C(C)C1 | O=c1cc[nH]cn1 | 203.629 | 49.4112 | 0.94722 | 4 | 2 | 23 | 69.22 |
N=C1COC=C(CC2=CSC=C2)N1 | N=C1COC=C(Cc2ccsc2)N1 | false | CC1CCCC(CC2CCCC2)C1 | N=C1COC=C(Cc2ccsc2)N1 | 194.259 | 52.9204 | 1.72907 | 3 | 2 | 23 | 45.11 |
O=CC=C1CC2C=NN=C2S1(=O)=O | O=CC=C1CC2C=NN=C2S1(=O)=O | true | CCCC1CC2CCCC2C1(C)C | C=C1CC2C=NN=C2S1(=O)=O | 198.203 | 47.1008 | -0.0982 | 5 | 0 | 19 | 75.93 |
O=C1CC23CCNC2C1S(=O)(=O)O3 | O=C1CC23CCNC2C1S(=O)(=O)O3 | true | CC1CC23CCCC2C1C(C)(C)C3 | O=C1CC23CCNC2C1S(=O)(=O)O3 | 203.219 | 42.5555 | -1.2115 | 5 | 1 | 22 | 72.47 |
NC1C2CN2CC1C1=CSC(=O)N1 | NC1C(c2csc(=O)[nH]2)CN2CC12 | false | CC1CCC(C2CC3CC3C2C)C1 | O=c1[nH]c(C2CC3CN3C2)cs1 | 197.263 | 51.0171 | -0.4549 | 4 | 2 | 24 | 61.89 |
COC=C1NS(=O)(=O)C(=C1)C1CN1 | COC=C1C=C(C2CN2)S(=O)(=O)N1 | false | CCCC1CC(C2CC2)C(C)(C)C1 | C=C1C=C(C2CN2)S(=O)(=O)N1 | 202.235 | 47.0212 | -0.7371 | 4 | 2 | 23 | 77.34 |
CC(N)C=C(C#C)N1SN=NC1=O | C#CC(=CC(C)N)n1snnc1=O | false | CCC(CC(C)C)C1CCCC1C | O=c1nns[nH]1 | 196.235 | 50.9244 | -0.4789 | 6 | 1 | 21 | 73.8 |
O=CC12C(OCCS1(=O)=O)C2C#N | N#CC1C2OCCS(=O)(=O)C12C=O | false | CCC1C2CCCC(C)(C)C12CC | O=S1(=O)CCOC2CC21 | 201.203 | 41.4248 | -1.10892 | 5 | 0 | 20 | 84.23 |
NS(=O)(=O)OC1CC2(CC2O)C=C1 | NS(=O)(=O)OC1C=CC2(C1)CC2O | false | CC1CC12CCC(CC(C)(C)C)C2 | C1=CC2(CC1)CC2 | 205.235 | 44.794 | -0.714 | 4 | 2 | 24 | 89.62 |
CC=C1C2=C(OCC1=O)SN=C2C | CC=C1C(=O)COc2snc(C)c21 | false | CCC1C(C)CCC2CCC(C)C21 | C=C1C(=O)COc2sncc21 | 195.243 | 51.004 | 1.81632 | 4 | 0 | 22 | 39.19 |
C=C1CC(=CNC(=S)N1)C1CCC1 | C=C1CC(C2CCC2)=CNC(=S)N1 | false | CC1CCC(C2CCC2)CC(C)C1 | C=C1CC(C2CCC2)=CNC(=S)N1 | 194.303 | 58.0504 | 2.0519 | 1 | 2 | 27 | 24.06 |
CC1COC2=C(C=C(C)S2)C=CO1 | Cc1cc2c(s1)OCC(C)OC=C2 | false | CC1CCCC2CC(C)CC2CC1 | C1=Cc2ccsc2OCCO1 | 196.271 | 54.132 | 2.82472 | 3 | 0 | 25 | 18.46 |
COC1CN(O)C(=S)N(C1)C(C)=C | C=C(C)N1CC(OC)CN(O)C1=S | false | CCC1CC(C)C(C)C(C(C)C)C1 | S=C1NCCCN1 | 202.279 | 53.4075 | 0.8267 | 3 | 1 | 27 | 35.94 |
CNC1=CSC(O)=C1C(CN)C=C | C=CC(CN)c1c(NC)csc1O | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 198.291 | 57.5229 | 1.7237 | 4 | 3 | 27 | 58.28 |
NCC1=NSC(OCC2COC2)=C1 | NCc1cc(OCC2COC2)sn1 | false | CCC1CCC(CCC2CCC2)C1 | c1cc(OCC2COC2)sn1 | 200.263 | 49.8094 | 0.627 | 5 | 1 | 25 | 57.37 |
OC1=C2C(=NS1)C(COC2=C)C=C | C=CC1COC(=C)c2c1nsc2O | false | CCC1CCC(C)C2C(C)CCC12 | C=C1OCCc2nscc21 | 195.243 | 51.7028 | 2.1192 | 4 | 1 | 22 | 42.35 |
CC1=CC(C=C(Cl)C(O)=C1C)=NO | Cc1cc(=NO)cc(Cl)c(O)c1C | false | CCC1CC(C)C(C)C(C)C(C)C1 | N=c1cccccc1 | 199.637 | 49.9403 | 1.95234 | 3 | 2 | 23 | 52.82 |
C=CC1=NOC2OCC1NS2(=O)=O | C=CC1=NOC2OCC1NS2(=O)=O | true | CCC1CCC2CCC1CC2(C)C | O=S1(=O)NC2C=NOC1OC2 | 204.207 | 44.3005 | -0.8396 | 5 | 1 | 21 | 76.99 |
CCC1=COS(=O)(=O)COCC1=O | CCC1=COS(=O)(=O)COCC1=O | true | CCC1CCC(C)(C)CCCC1C | O=C1C=COS(=O)(=O)COC1 | 206.219 | 44.2048 | 0.1835 | 5 | 0 | 23 | 69.67 |
CCCC1=NC(=N)SN1CC(C)O | CCCc1nc(=N)sn1CC(C)O | false | CCCC1CC(C)CC1CC(C)C | N=c1nc[nH]s1 | 201.295 | 51.6345 | 0.75737 | 5 | 2 | 28 | 61.9 |
COC1=C(OC(=O)S1)N1C=CC=N1 | COc1sc(=O)oc1-n1cccn1 | false | CCC1CC(C)CC1C1CCCC1 | O=c1oc(-n2cccn2)cs1 | 198.203 | 46.529 | 0.8956 | 6 | 0 | 19 | 57.26 |
N=CNC1COCC2=CSC=C2C1 | N=CNC1COCc2cscc2C1 | false | CCCC1CCCC2CCCC2C1 | c1scc2c1CCCOC2 | 196.275 | 53.3864 | 1.38607 | 3 | 2 | 25 | 45.11 |
CC1CC=CC2=NC(=NN1)N(O)S2 | CC1CC=CC2=NC(=NN1)N(O)S2 | true | CC1CCCC2CC(C)C(CC1)C2 | C1=CC2=NC(=NNCC1)NS2 | 198.251 | 52.4412 | 0.9469 | 6 | 2 | 23 | 60.22 |
O=C1CCCC2CNC(=S)NCC12 | O=C1CCCC2CNC(=S)NCC12 | true | CC1CCC2CCCC(C)C2CC1 | O=C1CCCC2CNC(=S)NCC12 | 198.291 | 54.4414 | 0.4495 | 2 | 2 | 27 | 41.13 |
CC1=CCC(O1)C1=C(SN=C1)C=C | C=Cc1sncc1C1CC=C(C)O1 | false | CCC1CCCC1C1CCC(C)C1 | C1=COC(c2cnsc2)C1 | 193.271 | 54.405 | 3.1513 | 3 | 0 | 24 | 22.12 |
COC1=C(N)C2=C(CC=COC2)S1 | COc1sc2c(c1N)COC=CC2 | false | CCC1CC2CCCCCC2C1C | C1=COCc2ccsc2C1 | 197.259 | 52.9164 | 1.9253 | 4 | 1 | 24 | 44.48 |
OC1CC2CCOC2C2=C1SC=N2 | OC1CC2CCOC2c2ncsc21 | false | CC1CC2CCCC2C2CCCC12 | c1nc2c(s1)CCC1CCOC21 | 197.259 | 48.4908 | 1.6578 | 4 | 1 | 24 | 42.35 |
CC1C2C3C4NCS(=O)(=O)C34CN12 | CC1C2C3C4NCS(=O)(=O)C43CN12 | false | CC1C2CC34C(CCC3(C)C)C4C12 | O=S1(=O)CNC2C3C4CN4CC231 | 200.263 | 46.8875 | -1.2146 | 4 | 1 | 25 | 49.18 |
C1C=C2C=NNC2C1C1=NSC=N1 | C1=NNC2C1=CCC2c1ncsn1 | false | C1CCC(C2CCC3CCCC32)C1 | C1=NNC2C1=CCC2c1ncsn1 | 192.247 | 50.7657 | 0.9094 | 5 | 1 | 21 | 50.17 |
OC12C(OCCC1=O)C1=NSC=C21 | O=C1CCOC2c3nscc3C12O | false | CC1CCCC2C3CCCC3C12C | O=C1CCOC2c3nscc3C12 | 197.215 | 44.3278 | 0.3748 | 5 | 1 | 20 | 59.42 |
CC(C)C=CCCN(N)C(=S)NO | CC(C)C=CCCN(N)C(=S)NO | true | CCC(C)C(C)CCCCC(C)C | 203.311 | 57.0086 | 1.0281 | 3 | 3 | 30 | 61.52 | |
CC12CNC1CC(=O)CS(=O)(=O)O2 | CC12CNC1CC(=O)CS(=O)(=O)O2 | true | CC1CC2CCC2(C)CC(C)(C)C1 | O=C1CC2NCC2OS(=O)(=O)C1 | 205.235 | 44.6915 | -0.9639 | 5 | 1 | 24 | 72.47 |
CN1CC(C)(C)C(=C)S(=O)(=O)C1=N | C=C1C(C)(C)CN(C)C(=N)S1(=O)=O | false | CC1CC(C)(C)C(C)C(C)(C)C1C | C=C1CCNC(=N)S1(=O)=O | 202.279 | 52.1975 | 0.82127 | 3 | 1 | 27 | 61.23 |
CC1=CC(C=C)C2C1=NOS2(=O)=O | C=CC1C=C(C)C2=NOS(=O)(=O)C21 | false | CCC1CC(C)C2CCC(C)(C)C12 | O=S1(=O)ON=C2C=CCC21 | 199.231 | 48.6718 | 0.8331 | 4 | 0 | 22 | 55.73 |
CN=C1SNC(C(N)CC=C)=C1C | C=CCC(N)c1[nH]sc(=NC)c1C | false | CCCC(C)C1CCC(CC)C1C | N=c1cc[nH]s1 | 197.307 | 56.6361 | 1.49102 | 3 | 2 | 28 | 54.17 |
CC1(CS(=O)(=O)CCO)CN=CN1 | CC1(CS(=O)(=O)CCO)CN=CN1 | true | CCCC(C)(C)CC1(C)CCCC1 | C1=NCCN1 | 206.267 | 50.6393 | -1.2163 | 5 | 2 | 27 | 78.76 |
CC12C=CC=CC1C1=NSC(O)=C21 | CC12C=CC=CC1c1nsc(O)c12 | false | CC1CCC2C3CCCCC3(C)C12 | C1=CC2c3csnc3C2C=C1 | 191.255 | 52.1518 | 2.3296 | 3 | 1 | 22 | 33.12 |
CN1C2C(N)C2C2=C1C=C(CN)S2 | CN1c2cc(CN)sc2C2C(N)C21 | false | CCC1CC2C(C)C3C(C)C3C2C1 | c1cc2c(s1)C1CC1N2 | 195.291 | 55.1178 | 0.4497 | 4 | 2 | 26 | 55.28 |
CNC1(C2NC(=S)NC12C)C(N)=O | CNC1(C(N)=O)C2NC(=S)NC21C | false | CCC1(C(C)C)C2CC(C)CC21C | S=C1NC2CC2N1 | 200.267 | 52.0475 | -1.9515 | 3 | 4 | 25 | 79.18 |
O=CNN1SC(=O)C(C#N)=C1C#C | C#Cc1c(C#N)c(=O)sn1NC=O | false | CCCC1CC(C)C(CC)C1CC | O=c1cc[nH]s1 | 193.187 | 46.6537 | -0.53732 | 5 | 1 | 16 | 74.89 |
C=NNS(=O)(=O)C12CNC1C=CO2 | C=NNS(=O)(=O)C12CNC1C=CO2 | true | CCCC(C)(C)C12CCCC1CC2 | C1=CC2NCC2O1 | 203.223 | 46.3512 | -1.2666 | 5 | 2 | 22 | 79.79 |
CC1C(=O)C2C3COCC23S1(=O)=O | CC1C(=O)C2C3COCC32S1(=O)=O | false | CC1C(C)C(C)(C)C23CCCC2C13 | O=C1CS(=O)(=O)C23COCC2C13 | 202.231 | 43.9188 | -0.6126 | 4 | 0 | 23 | 60.44 |
ClC1=C2NC=C1C#CCON=CO2 | Clc1c2c[nH]c1OC=NOCC#C2 | false | CC1C2CCCCCCCC1CC2 | C1#Cc2c[nH]c(c2)OC=NOC1 | 196.593 | 47.7527 | 1.3719 | 3 | 1 | 18 | 46.61 |
CC#CC(N)C(N)C1=NOC(=O)S1 | CC#CC(N)C(N)c1noc(=O)s1 | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1oncs1 | 199.235 | 49.0038 | -0.5533 | 6 | 2 | 22 | 95.14 |
CC(=O)CON=CC1CCS1(=O)=O | CC(=O)CON=CC1CCS1(=O)=O | true | CC(C)CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 205.235 | 47.3168 | -0.2351 | 5 | 0 | 24 | 72.8 |
CC1(N)CS(=O)(=O)OCC11CCO1 | CC1(N)CS(=O)(=O)OCC12CCO2 | false | CC1(C)CCC2(CCC2)C(C)(C)C1 | O=S1(=O)CCC2(CCO2)CO1 | 207.251 | 45.6312 | -0.7771 | 5 | 1 | 26 | 78.62 |
CC12CC1C(OC2)S(=O)(=O)NN=C | C=NNS(=O)(=O)C1OCC2(C)CC12 | false | CCCC(C)(C)C1CCC2(C)CC12 | C1OCC2CC12 | 204.251 | 47.5585 | -0.0961 | 4 | 1 | 25 | 67.76 |
CC(=N)NCC1CC(CO)S1(=O)=O | CC(=N)NCC1CC(CO)S1(=O)=O | true | CCC1CC(CCC(C)C)C1(C)C | O=S1(=O)CCC1 | 206.267 | 49.602 | -0.87883 | 4 | 3 | 27 | 90.25 |
CCC1NC1CC1=CSC(NC)=C1 | CCC1NC1Cc1csc(NC)c1 | false | CCC1CCC(CC2CC2CC)C1 | c1cc(CC2CN2)cs1 | 196.319 | 58.5724 | 2.0827 | 3 | 2 | 29 | 33.97 |
CC1=CS(=O)(=O)C(C#C)C(O)CC1 | C#CC1C(O)CCC(C)=CS1(=O)=O | false | CCC1C(C)CCC(C)CC1(C)C | O=S1(=O)C=CCCCC1 | 200.259 | 50.5386 | 0.4615 | 3 | 1 | 25 | 54.37 |
CC12CN1CC1C3C21OCS3(=O)=O | CC12CN1CC1C3C12OCS3(=O)=O | false | CC1(C)CCC23C(CC4CC42C)C13 | O=S1(=O)COC23C(CN4CC42)C31 | 201.247 | 44.8588 | -0.786 | 4 | 0 | 24 | 46.38 |
OCC(=C)C1=NC2=C(NSC2=O)O1 | C=C(CO)c1nc2c(=O)s[nH]c2o1 | false | CCC(C)C1CC2CCC(C)C2C1 | O=c1s[nH]c2ocnc12 | 198.203 | 48.6265 | 0.5831 | 5 | 2 | 19 | 79.12 |
C=NN1CC11COC(=O)CS1(=O)=O | C=NN1CC12COC(=O)CS2(=O)=O | false | CCC1CC12CCC(C)CC2(C)C | O=C1CS(=O)(=O)C2(CN2)CO1 | 204.207 | 43.7318 | -1.4145 | 6 | 0 | 21 | 75.81 |
OCC12CC(C1)C1=C2SC(=O)N1O | O=c1sc2c(n1O)C1CC2(CO)C1 | false | CCC12CC(C1)C1C(C)C(C)CC12 | O=c1[nH]c2c(s1)C1CC2C1 | 199.231 | 46.5023 | 0.2682 | 5 | 2 | 22 | 62.46 |
OC1=C(O)C=C(COC(=C)C#C)S1 | C#CC(=C)OCc1cc(O)c(O)s1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1ccsc1 | 196.227 | 50.4106 | 1.8228 | 4 | 2 | 21 | 49.69 |
CN(NC(=S)NC=NC=C)C1CC1 | C=CN=CNC(=S)NN(C)C1CC1 | false | CCCCCC(C)CC(C)C1CC1 | C1CC1 | 198.295 | 58.3434 | 0.6315 | 3 | 2 | 27 | 39.66 |
OCS(=O)(=O)NCC1OCC1C#C | C#CC1COC1CNS(=O)(=O)CO | false | CCC1CCC1CCC(C)(C)CC | C1COC1 | 205.235 | 46.0713 | -1.4962 | 4 | 2 | 24 | 75.63 |
CC1C(C2NC(=S)N(O)C2=C)N1C | C=C1C(C2C(C)N2C)NC(=S)N1O | false | CC1CC(C2C(C)C2C)C(C)C1C | C=C1NC(=S)NC1C1CN1 | 199.279 | 53.3002 | 0.1505 | 3 | 2 | 26 | 38.51 |
COC12CCOC1C2NC(=S)NN | COC12CCOC1C2NC(=S)NN | true | CCC(C)CC1C2CCCC21CC | C1CC2CC2O1 | 203.267 | 50.9418 | -1.1195 | 4 | 3 | 26 | 68.54 |
C=C1CCC(OC2=CSN=C12)C#C | C#CC1CCC(=C)c2nscc2O1 | false | CCC1CCC(C)C2CCCC2C1 | C=C1CCCOc2csnc21 | 191.255 | 53.631 | 2.3307 | 3 | 0 | 22 | 22.12 |
CCC(=C)N(C(=S)NC)C(=S)NO | C=C(CC)N(C(=S)NC)C(=S)NO | false | CCC(C)C(C(C)CC)C(C)CC | 219.335 | 60.4479 | 0.9801 | 3 | 3 | 26 | 47.53 | |
CC1CC11CNN=C(C)S(=O)(=O)C1 | CC1=NNCC2(CC2C)CS1(=O)=O | false | CC1CCCC2(CC2C)CC1(C)C | O=S1(=O)C=NNCC2(CC2)C1 | 202.279 | 51.1125 | 0.364 | 4 | 1 | 27 | 58.53 |
NS(=O)(=O)C(=C)COC1CCNC1 | C=C(COC1CCNC1)S(N)(=O)=O | false | CC(CCC1CCCC1)C(C)(C)C | C1CCNC1 | 206.267 | 49.4739 | -0.8329 | 4 | 2 | 27 | 81.42 |
COC(=O)CS(=O)(=O)C1CCNC1 | COC(=O)CS(=O)(=O)C1CCNC1 | true | CCC(C)CC(C)(C)C1CCCC1 | C1CCNC1 | 207.251 | 47.0775 | -1.0639 | 5 | 1 | 26 | 72.47 |
NC1=C(N=C(CC(=C)C#N)S1)C#C | C#Cc1nc(CC(=C)C#N)sc1N | false | CCC(C)CC1CC(C)C(CC)C1 | c1cscn1 | 189.243 | 52.9184 | 1.32888 | 4 | 1 | 20 | 62.7 |
OC1CC1N1SC(=CC1=O)N1CC1 | O=c1cc(N2CC2)sn1C1CC1O | false | CC1CC1C1CC(C2CC2)CC1C | O=c1cc(N2CC2)sn1C1CC1 | 198.247 | 50.4528 | 0.0355 | 5 | 1 | 23 | 45.24 |
CNN1C(C=O)C(=C)OCS1(=O)=O | C=C1OCS(=O)(=O)N(NC)C1C=O | false | CCC1C(C)CCC(C)(C)C1CC | C=C1CNS(=O)(=O)CO1 | 206.223 | 44.7625 | -1.1785 | 5 | 1 | 23 | 75.71 |
NC(=S)NCC1OC=CCC11CN1 | NC(=S)NCC1OC=CCC12CN2 | false | CC(C)CCC1CCCCC12CC2 | C1=COCC2(C1)CN2 | 199.279 | 54.1518 | -0.5358 | 3 | 3 | 26 | 69.22 |
CCC1=C(C)C2=C(SC=C2)N(C)C1 | CCC1=C(C)c2ccsc2N(C)C1 | false | CCC1CC(C)C2CCCC2C1C | C1=Cc2ccsc2NC1 | 193.315 | 60.474 | 3.3814 | 2 | 0 | 28 | 3.24 |
CC1(CCCC(O1)S(C)(=O)=O)C#C | C#CC1(C)CCCC(S(C)(=O)=O)O1 | false | CCC1(C)CCCC(C(C)(C)C)C1 | C1CCOCC1 | 202.275 | 50.8058 | 0.9495 | 3 | 0 | 27 | 43.37 |
CC(C#N)C1=CC(=N)N(N1)C(N)=S | CC(C#N)c1cc(=N)n(C(N)=S)[nH]1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | N=c1cc[nH][nH]1 | 195.251 | 50.8488 | 0.01445 | 4 | 3 | 22 | 94.38 |
CC12NC(C3NC13)C2C1=NSC=C1 | CC12NC(C3NC31)C2c1ccsn1 | false | CC12CC(C3CC31)C2C1CCCC1 | c1cc(C2C3NC2C2NC23)ns1 | 193.275 | 50.8954 | 0.3112 | 4 | 2 | 24 | 46.86 |
CN1C(CN)CONS(=O)(=O)C1=O | CN1C(=O)S(=O)(=O)NOCC1CN | false | CCC1CCCC(C)(C)C(C)C1C | O=C1NCCONS1(=O)=O | 209.227 | 44.0089 | -1.7699 | 5 | 2 | 24 | 101.73 |
CC12CC1N=CNOC1=NC=C2S1 | CC12CC1N=CNOc1ncc2s1 | false | CC12CC1CCCCC1CCC2C1 | C1=NC2CC2c2cnc(s2)ON1 | 195.247 | 50.1267 | 1.0984 | 5 | 1 | 22 | 46.51 |
N=C1NC2=C(OCC3C=NNC23)S1 | N=c1[nH]c2c(s1)OCC1C=NNC21 | false | CC1CC2CCC3CCCC3C2C1 | N=c1[nH]c2c(s1)OCC1C=NNC21 | 196.235 | 47.8781 | 0.19437 | 5 | 3 | 21 | 73.26 |
CC1=C(C#C)C(CN1C(N)=S)=NN | C#CC1=C(C)N(C(N)=S)CC1=NN | false | CCC1CC(C(C)C)C(C)C1CC | N=C1C=CNC1 | 194.263 | 56.6468 | -0.2325 | 3 | 2 | 23 | 67.64 |
NCCC1=CC(OC=C)=C(Cl)C=N1 | C=COc1cc(CCN)ncc1Cl | false | CCCC1CCC(C)C(CCC)C1 | c1ccncc1 | 198.653 | 52.8304 | 1.7585 | 3 | 1 | 24 | 48.14 |
CN=CN1CC=CC2=C1NC=C2Cl | CN=CN1CC=Cc2c(Cl)c[nH]c21 | false | CCCC1CCCC2C(C)CCC12 | C1=Cc2cc[nH]c2NC1 | 195.653 | 56.5987 | 2.1594 | 1 | 1 | 23 | 31.39 |
CC#CC=CS(=O)(=O)NC(=C)C=C | C=CC(=C)NS(=O)(=O)C=CC#CC | false | CCCCCC(C)(C)CC(C)CC | 197.259 | 53.9825 | 1.1425 | 2 | 1 | 24 | 46.17 | |
NC1=C(SC(=C1C#N)[N+]([O-])=O)C=C | C=Cc1sc([N+](=O)[O-])c(C#N)c1N | false | CCC1CC(C(C)C)C(CC)C1C | c1ccsc1 | 195.203 | 50.1918 | 1.75318 | 5 | 1 | 18 | 92.95 |
O=S1(=O)C=CCC2C(COC12)C#N | N#CC1COC2C1CC=CS2(=O)=O | false | CCC1CCC2C1CCCC2(C)C | O=S1(=O)C=CCC2CCOC21 | 199.231 | 45.0098 | 0.43088 | 4 | 0 | 22 | 67.16 |
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