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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CN2C=CSC2=NC11CCC1 | OC1CN2C=CSC2=NC12CCC2 | false | CC1CC2CCCC2CC12CCC2 | C1=CN2CCC3(CCC3)N=C2S1 | 196.275 | 53.4608 | 1.1596 | 4 | 1 | 25 | 35.83 |
CC(=O)C1=C(CC(O)CO)N=NS1 | CC(=O)c1snnc1CC(O)CO | false | CCC(C)CC1CCCC1C(C)C | c1csnn1 | 202.235 | 46.7101 | -0.3636 | 6 | 2 | 23 | 83.31 |
NC(=S)N1OC2OC3CC3C1C2=C | C=C1C2OC3CC3C1N(C(N)=S)O2 | false | CC(C)C1CC2CC3CC3C1C2C | C=C1C2ONC1C1CC1O2 | 198.247 | 49.4054 | 0.1468 | 3 | 1 | 23 | 47.72 |
CC(O)C1CC1N=C1SN=CN1O | CC(O)C1CC1N=c1sncn1O | false | CC(C)C1CC1CC1CCCC1C | c1nsc(=NC2CC2)[nH]1 | 201.251 | 46.4273 | -0.1481 | 6 | 2 | 24 | 70.64 |
O=C1CC=COS(=O)(=O)CN2CC12 | O=C1CC=COS(=O)(=O)CN2CC12 | true | CC1CCCCC(C)(C)CC2CC12 | O=C1CC=COS(=O)(=O)CN2CC12 | 203.219 | 44.1298 | -0.539 | 5 | 0 | 22 | 63.45 |
CC1=C2C(SN1)=NOC1=C2C=NS1 | CC1=C2C(=NOc3sncc32)SN1 | false | CC1CCC2CCC3CCCC3C12 | C1=C2C(=NOc3sncc32)SN1 | 211.271 | 53.4977 | 1.8314 | 6 | 1 | 18 | 46.51 |
CCC(C1CNC1)S(=O)(=O)C=NO | CCC(C1CNC1)S(=O)(=O)C=NO | true | CCCC(C)(C)C(CC)C1CCC1 | C1CNC1 | 206.267 | 49.637 | -0.1833 | 5 | 2 | 27 | 78.76 |
CCC1N=CN(C(N)=S)C11COC1 | CCC1N=CN(C(N)=S)C12COC2 | false | CCC1CCC(C(C)C)C12CCC2 | C1=NCC2(COC2)N1 | 199.279 | 54.7454 | 0.1215 | 3 | 1 | 26 | 50.85 |
COC1C2CN2S(=O)(=O)N(N)C1C | COC1C(C)N(N)S(=O)(=O)N2CC12 | false | CCC1C(C)C(C)C(C)(C)C2CC12 | O=S1(=O)NCCC2CN21 | 207.255 | 45.6992 | -1.4918 | 4 | 1 | 26 | 75.64 |
CC12CCCC1=NN(C=C)C(=S)N2 | C=CN1N=C2CCCC2(C)NC1=S | false | CCC1CC2CCCC2(C)CC1C | S=C1NN=C2CCCC2N1 | 195.291 | 57.4607 | 1.6186 | 2 | 1 | 26 | 27.63 |
NC1=NCS(=O)(=O)C(OC1)=CCO | NC1=NCS(=O)(=O)C(=CCO)OC1 | false | CCCC1CCC(C)CCC1(C)C | C=C1OCC=NCS1(=O)=O | 206.223 | 46.53 | -1.4202 | 6 | 2 | 23 | 101.98 |
C=C1CC2NC(C(C1)C#C)S2(=O)=O | C#CC1CC(=C)CC2NC1S2(=O)=O | false | CCC1CC(C)CC2CC1C2(C)C | C=C1CCC2NC(C1)S2(=O)=O | 197.259 | 50.3285 | 0.256 | 3 | 1 | 24 | 46.17 |
CNC1C(O)S(=O)(=O)CCC11CO1 | CNC1C(O)S(=O)(=O)CCC12CO2 | false | CCC1C(C)C(C)(C)CCC12CC2 | O=S1(=O)CCC2(CC1)CO2 | 207.251 | 45.9413 | -1.5197 | 5 | 2 | 26 | 78.93 |
O=C1CC(O1)S(=O)(=O)C1=CSC=C1 | O=C1CC(S(=O)(=O)c2ccsc2)O1 | false | CC1CC(C(C)(C)C2CCCC2)C1 | O=C1CC(S(=O)(=O)c2ccsc2)O1 | 218.255 | 46.0018 | 0.7948 | 5 | 0 | 19 | 60.44 |
NC1=C(C=O)C(=C)N2SC=NC2=N1 | C=C1C(C=O)=C(N)N=C2N=CSN12 | false | CCC1C(C)CC2CCCC2C1C | C=C1C=CN=C2N=CSN12 | 194.219 | 51.7744 | 0.231 | 6 | 1 | 19 | 71.05 |
CCNC(CNS(N)(=O)=O)=CC=O | CCNC(=CC=O)CNS(N)(=O)=O | false | CCCC(CCC)CCC(C)(C)C | 207.255 | 48.9336 | -1.5282 | 4 | 3 | 26 | 101.29 | |
CC1=NC=CC(CN)S(=O)(=O)ON1 | CC1=NC=CC(CN)S(=O)(=O)ON1 | true | CCC1CCCC(C)CCC1(C)C | O=S1(=O)CC=CN=CNO1 | 205.239 | 48.2319 | -0.8896 | 6 | 2 | 24 | 93.78 |
COS(=O)(=O)C1CC(=C)C=CC1=O | C=C1C=CC(=O)C(S(=O)(=O)OC)C1 | false | CCC(C)(C)C1CC(C)CCC1C | C=C1C=CC(=O)CC1 | 202.231 | 47.6208 | 0.4164 | 4 | 0 | 23 | 60.44 |
NC(CCO)C1C=CCOS1(=O)=O | NC(CCO)C1C=CCOS1(=O)=O | true | CCCC(C)C1CCCCC1(C)C | O=S1(=O)CC=CCO1 | 207.251 | 47.478 | -1.0191 | 5 | 2 | 26 | 89.62 |
CC1C(O)CCS(=O)(=O)N(N)C1C | CC1C(O)CCS(=O)(=O)N(N)C1C | true | CC1CCC(C)(C)C(C)C(C)C1C | O=S1(=O)CCCCCN1 | 208.283 | 49.063 | -0.7189 | 4 | 2 | 29 | 83.63 |
CNC1CN(C)C(N)=C(C)S1(=O)=O | CNC1CN(C)C(N)=C(C)S1(=O)=O | true | CCC1CC(C)C(C)C(C)C1(C)C | O=S1(=O)C=CNCC1 | 205.283 | 51.2849 | -0.9602 | 5 | 2 | 28 | 75.43 |
ON1C2C(NC3CCCC23)S1(=O)=O | O=S1(=O)C2NC3CCCC3C2N1O | false | CC1C2C3CCCC3CC2C1(C)C | O=S1(=O)NC2C3CCCC3NC21 | 204.251 | 44.386 | -0.5124 | 4 | 2 | 25 | 69.64 |
CNC1=NC(C=O)=C(CC(N)=O)S1 | CNc1nc(C=O)c(CC(N)=O)s1 | false | CCC1CC(CC)C(CC(C)C)C1 | c1cscn1 | 199.235 | 49.9466 | 0.0251 | 5 | 2 | 22 | 85.08 |
CC=NN=C1C(=O)OC=CC=C1Cl | CC=NN=c1c(Cl)cccoc1=O | false | CCCCC1C(C)CCCCC1C | N=c1ccccoc1=O | 198.609 | 49.717 | 1.1996 | 4 | 0 | 20 | 54.93 |
CC(NC(N)=S)=CCNCC1CO1 | CC(=CCNCC1CO1)NC(N)=S | false | CC(C)CC(C)CCCCC1CC1 | C1CO1 | 201.295 | 56.2878 | -0.2882 | 3 | 3 | 28 | 62.61 |
CC1=CC2=CC(CC(=C)OC1)=CS2 | C=C1Cc2csc(c2)C=C(C)CO1 | false | CC1CCC(C)CC2CCC(C1)C2 | C=C1Cc2csc(c2)C=CCO1 | 192.283 | 56.766 | 3.2378 | 2 | 0 | 25 | 9.23 |
CNC(=S)NC(=O)C1=CCCC1C | CNC(=S)NC(=O)C1=CCCC1C | true | CCC(C)CC(C)C1CCCC1C | C1=CCCC1 | 198.291 | 56.2814 | 0.9632 | 2 | 2 | 27 | 41.13 |
CC1(C)CCN1C(=O)ONC(N)=S | CC1(C)CCN1C(=O)ONC(N)=S | true | CC(C)CCC(C)C1CCC1(C)C | C1CNC1 | 203.267 | 51.8041 | 0.3555 | 3 | 2 | 26 | 67.59 |
C1OC2=CN=C(O2)OC2=CC1=NS2 | c1nc2oc1OCc1cc(sn1)O2 | false | C1CC2CCC(C2)CC2CCC1C2 | c1nc2oc1OCc1cc(sn1)O2 | 196.187 | 43.023 | 1.8158 | 6 | 0 | 17 | 57.38 |
NC1=NSC2=C1C1(O)CNC1C=C2 | Nc1nsc2c1C1(O)CNC1C=C2 | false | CC1CCC2CCC3CCC3(C)C12 | C1=CC2NCC2c2cnsc21 | 195.247 | 51.2479 | -0.0885 | 5 | 3 | 22 | 71.17 |
O=C1C=CC2(CC2)NC2=CSC=C12 | O=C1C=CC2(CC2)Nc2cscc21 | false | CC1CCC2(CC2)CC2CCCC12 | O=C1C=CC2(CC2)Nc2cscc21 | 191.255 | 53.3772 | 2.4451 | 3 | 1 | 22 | 29.1 |
CC12N=C(NC1CC2O)S(N)(=O)=O | CC12N=C(S(N)(=O)=O)NC1CC2O | false | CC1CC2CC(C(C)(C)C)CC12C | C1=NC2CCC2N1 | 205.239 | 46.4947 | -1.874 | 5 | 3 | 24 | 104.78 |
CN1C=C(N=N1)C1=NC(O)=C(C)S1 | Cc1sc(-c2cn(C)nn2)nc1O | false | CC1CCC(C2CC(C)C(C)C2)C1 | c1csc(-c2c[nH]nn2)n1 | 196.235 | 48.5128 | 0.95262 | 6 | 1 | 21 | 63.83 |
CC1C=NNCCC2=NSC1=C2N | CC1C=NNCCc2nsc1c2N | false | CC1CCCCCC2CCC1C2C | C1=NNCCc2cc(sn2)C1 | 196.279 | 55.1401 | 0.9603 | 5 | 2 | 25 | 63.3 |
CCC12CC1CCC1CC2S1(=O)=O | CCC12CC1CCC1CC2S1(=O)=O | true | CCC12CC1CCC1CC2C1(C)C | O=S1(=O)C2CCC3CC3C1C2 | 200.303 | 51.1778 | 1.7522 | 2 | 0 | 29 | 34.14 |
CC1CC(NC(=S)N1C)C(=O)NO | CC1CC(C(=O)NO)NC(=S)N1C | false | CCC(C)C1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 203.267 | 51.2929 | -0.5411 | 3 | 3 | 26 | 64.6 |
COC(=N)NC1(C)C=CCS1(=O)=O | COC(=N)NC1(C)C=CCS1(=O)=O | true | CCC(C)CC1(C)CCCC1(C)C | O=S1(=O)CC=CC1 | 204.251 | 49.2032 | -0.14203 | 4 | 2 | 25 | 79.25 |
CC1CNC(=S)N2CCC(=O)N=C12 | CC1CNC(=S)N2CCC(=O)N=C12 | true | CC1CCC2C(C)CCC(C)C2C1 | O=C1CCN2C(=S)NCCC2=N1 | 197.263 | 53.5297 | 0.1414 | 2 | 1 | 24 | 44.7 |
CN(C=O)C(=S)N(C)N=CC(C)=C | C=C(C)C=NN(C)C(=S)N(C)C=O | false | CCC(C)C(C)C(C)CCC(C)C | 199.279 | 57.494 | 0.8532 | 3 | 0 | 26 | 35.91 | |
CC12CC1(O)CNCC2S(C)(=O)=O | CC12CC1(O)CNCC2S(C)(=O)=O | true | CC(C)(C)C1CCCC2(C)CC12C | C1CC2CC2CN1 | 205.279 | 49.1753 | -0.8561 | 4 | 2 | 28 | 66.4 |
CC1(C)C2NN=CC(=C)S(=O)(=O)C12 | C=C1C=NNC2C(C2(C)C)S1(=O)=O | false | CC1CCCC2C(C1(C)C)C2(C)C | C=C1C=NNC2CC2S1(=O)=O | 200.263 | 51.0445 | 0.2809 | 4 | 1 | 25 | 58.53 |
CC12CNCC(O1)C2C1=NN=NS1 | CC12CNCC(O1)C2c1nnns1 | false | CC12CCCC(C1)C2C1CCCC1 | C1NCC2OC1C2c1nnns1 | 198.251 | 46.5927 | -0.2226 | 6 | 1 | 23 | 59.93 |
COS(=O)(=O)CC1COC(C)(C)O1 | COS(=O)(=O)CC1COC(C)(C)O1 | true | CCC(C)(C)CC1CCC(C)(C)C1 | C1COCO1 | 210.251 | 45.6998 | 0.1141 | 5 | 0 | 27 | 61.83 |
ON(C(=O)NCC=C)S(=O)(=O)C#C | C#CS(=O)(=O)N(O)C(=O)NCC=C | false | CCCCC(C)C(C)C(C)(C)CC | 204.207 | 44.974 | -0.5063 | 4 | 2 | 21 | 86.71 | |
CNC1=C(C=CC=CC=C)N=NS1 | C=CC=CC=Cc1nnsc1NC | false | CCCCCCC1CCCC1CC | c1csnn1 | 193.275 | 57.8267 | 2.3352 | 4 | 1 | 24 | 37.81 |
OC1CCC2C1C1=C(SN=C21)C=C | C=Cc1snc2c1C1C(O)CCC21 | false | CCC1CCC2C3CCC(C)C3C12 | c1snc2c1C1CCCC21 | 193.271 | 52.9278 | 2.1216 | 3 | 1 | 24 | 33.12 |
CC=CC(CC#C)C1=CNC(=O)S1 | C#CCC(C=CC)c1c[nH]c(=O)s1 | false | CCCC(CCC)C1CCC(C)C1 | O=c1[nH]ccs1 | 193.271 | 55.9447 | 2.1194 | 2 | 1 | 24 | 32.86 |
CC(CC#C)N(C)C1=NC(=N)SN1 | C#CCC(C)N(C)c1nc(=N)s[nH]1 | false | CCCC(C)C(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 196.279 | 53.6344 | 0.79867 | 4 | 2 | 25 | 55.77 |
CC1=C2C3OC3CCC(=C)C2=NS1 | C=C1CCC2OC2c2c1nsc2C | false | CC1CCC2CC2C2C(C)CCC12 | C=C1CCC2OC2c2csnc21 | 193.271 | 52.733 | 2.69842 | 3 | 0 | 24 | 25.42 |
CNC1=C(OC=O)C(Cl)=C(N1)C#C | C#Cc1[nH]c(NC)c(OC=O)c1Cl | false | CCCC1C(CC)CC(CC)C1C | c1cc[nH]c1 | 198.609 | 49.9764 | 1.2263 | 3 | 2 | 20 | 54.12 |
CC1C(C)=NNS(=O)(=O)C=C1CN | CC1=NNS(=O)(=O)C=C(CN)C1C | false | CCC1CC(C)(C)CCC(C)C1C | O=S1(=O)C=CCC=NN1 | 203.267 | 51.4659 | -0.226 | 4 | 2 | 26 | 84.55 |
O=S(=O)(CCC1C2NN=CC12)C#N | N#CS(=O)(=O)CCC1C2C=NNC21 | false | CCC(C)(C)CCC1C2CCCC21 | C1=NNC2CC12 | 199.235 | 46.4125 | -0.52402 | 5 | 1 | 22 | 82.32 |
OS(=O)(=O)C1C2CC(C1C=C)C2=O | C=CC1C2CC(C2=O)C1S(=O)(=O)O | false | CCC1C2CC(C2C)C1C(C)(C)C | O=C1C2CCC1C2 | 202.231 | 45.6276 | 0.2638 | 3 | 1 | 23 | 71.44 |
CC1=C(CC(=C)C(N)CO)SN=C1 | C=C(Cc1sncc1C)C(N)CO | false | CCC(C)C(C)CC1CCCC1C | c1cnsc1 | 198.291 | 54.7562 | 0.86982 | 4 | 2 | 27 | 59.14 |
CC(O)C(O)=CC1=C(Cl)C(Cl)=CN1 | CC(O)C(O)=Cc1[nH]cc(Cl)c1Cl | false | CC(C)C(C)CC1CCC(C)C1C | c1cc[nH]c1 | 222.071 | 53.0993 | 2.6012 | 2 | 3 | 22 | 56.25 |
N=CNOCOCS(=O)(=O)C1CN1 | N=CNOCOCS(=O)(=O)C1CN1 | true | CCCCCCCC(C)(C)C1CC1 | C1CN1 | 209.227 | 44.5339 | -1.60963 | 6 | 3 | 24 | 110.42 |
CN1SC(C)=C2C1=NCCC=C2C | CC1=CCCN=C2C1=C(C)SN2C | false | CC1CC(C)C2C(C)CCCCC12 | C1=CC2=CSNC2=NCC1 | 194.303 | 58.73 | 2.6025 | 3 | 0 | 27 | 15.6 |
CNC(C)C1CC(=O)NC(=S)NO1 | CNC(C)C1CC(=O)NC(=S)NO1 | true | CCC(C)C1CCC(C)CC(C)C1 | O=C1CCONC(=S)N1 | 203.267 | 51.8881 | -0.7111 | 4 | 3 | 26 | 62.39 |
CC(C#C)N(C)C1=NSC(C=O)=C1 | C#CC(C)N(C)c1cc(C=O)sn1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1cnsc1 | 194.259 | 54.1995 | 1.4135 | 4 | 0 | 23 | 33.2 |
CC1CC2(CS(=O)(=O)C2)C2(C)OC12 | CC1CC2(CS(=O)(=O)C2)C2(C)OC12 | true | CC1CC2(CC(C)(C)C2)C2(C)CC12 | O=S1(=O)CC2(CCC3OC32)C1 | 202.275 | 48.1458 | 0.5985 | 3 | 0 | 27 | 46.67 |
NC1C2COC3=NSC(COC12)=N3 | NC1C2COc3nsc(n3)COC12 | false | CC1C2CCC3CCC(CCC12)C3 | C1OC2CC2COc2nsc1n2 | 199.235 | 45.4464 | -0.2272 | 6 | 1 | 22 | 70.26 |
CNC1C2C1C1C(C)C2CS1(=O)=O | CNC1C2C3CS(=O)(=O)C(C3C)C12 | false | CCC1C2C3CC(C)(C)C(C3C)C12 | O=S1(=O)CC2CC1C1CC21 | 201.291 | 50.0565 | -0.1167 | 3 | 1 | 28 | 46.17 |
NC1=CC2=NCC(N2O1)S(O)(=O)=O | NC1=CC2=NCC(S(=O)(=O)O)N2O1 | false | CC1CC2CCC(C(C)(C)C)C2C1 | C1=CC2=NCCN2O1 | 205.195 | 42.833 | -1.3403 | 6 | 2 | 20 | 105.22 |
CCCC(CN)N(C=N)S(N)(=O)=O | CCCC(CN)N(C=N)S(N)(=O)=O | true | CCCC(CC)C(CC)C(C)(C)C | 208.287 | 51.4803 | -0.77363 | 4 | 3 | 29 | 113.27 | |
CC(O)C1=C(CC(=O)S1(=O)=O)C#N | CC(O)C1=C(C#N)CC(=O)S1(=O)=O | false | CCC1CC(C)C(C)(C)C1C(C)C | O=C1CC=CS1(=O)=O | 201.203 | 42.8636 | -0.51002 | 5 | 1 | 20 | 95.23 |
CC1=CCC(C)=C2N=CNC(=S)N12 | CC1=CCC(C)=C2N=CNC(=S)N12 | true | CC1CCC(C)C2C(C)CCCC12 | S=C1NC=NC2=CCC=CN12 | 193.275 | 57.1387 | 1.7438 | 2 | 1 | 24 | 27.63 |
OC1C2NC3CS(=O)(=O)C2C3C1=O | O=C1C(O)C2NC3CS(=O)(=O)C2C13 | false | CC1C(C)C2C3CC1C2C(C)(C)C3 | O=C1CC2NC3CS(=O)(=O)C2C13 | 203.219 | 42.7903 | -2.3164 | 5 | 2 | 22 | 83.47 |
COC1=C(Cl)C=C(C)C=C1CCO | COc1c(Cl)cc(C)cc1CCO | false | CCCC1CC(C)CC(C)C1CC | c1ccccc1 | 200.665 | 53.5308 | 2.19182 | 2 | 1 | 26 | 29.46 |
CCC1C(C)=C(C)C2=C1N=C(N)S2 | CCC1C(C)=C(C)c2sc(N)nc21 | false | CCC1C(C)C(C)C2CC(C)CC12 | C1=Cc2scnc2C1 | 194.303 | 57.8264 | 3.0259 | 3 | 1 | 27 | 38.91 |
ON1SC2=CC1=NCC1NC1CC2 | ON1SC2=CC1=NCC1NC1CC2 | true | CC1CC2CCC3CC3CCC1C2 | C1=C2CCC3NC3CN=C1NS2 | 197.263 | 51.5472 | 0.756 | 5 | 2 | 24 | 57.77 |
CC(C)(OS(=O)(=O)C1CCN1)C#N | CC(C)(C#N)OS(=O)(=O)C1CCN1 | false | CCC(C)(C)CC(C)(C)C1CCC1 | C1CNC1 | 204.251 | 46.1045 | -0.04562 | 5 | 1 | 25 | 79.19 |
CC1C2NNS(=O)(=O)N(O)C1C2O | CC1C2NNS(=O)(=O)N(O)C1C2O | true | CC1C2CCC(C)(C)C(C)C1C2C | O=S1(=O)NNC2CC(C2)N1 | 209.227 | 41.5635 | -2.222 | 5 | 4 | 24 | 101.9 |
N=C1CC2=NSC=C2OCCNN1 | N=C1Cc2nscc2OCCNN1 | false | CC1CCCCCC2CCCC2C1 | N=C1Cc2nscc2OCCNN1 | 198.251 | 50.1781 | 0.14947 | 5 | 3 | 23 | 70.03 |
OCC=C1C=CS(=O)(=O)C2CC1C2 | O=S1(=O)C=CC(=CCO)C2CC1C2 | false | CCCC1CCC(C)(C)C2CC1C2 | C=C1C=CS(=O)(=O)C2CC1C2 | 200.259 | 49.7406 | 0.6258 | 3 | 1 | 25 | 54.37 |
NN=C1OC=C(S1)C1CC1C(N)=O | NN=c1occ(C2CC2C(N)=O)s1 | false | CCC1CCC(C2CC2C(C)C)C1 | N=c1occ(C2CC2)s1 | 199.235 | 46.3778 | -0.2957 | 5 | 2 | 22 | 94.61 |
CNC1C(C2CN2)C1C1=NSN=C1 | CNC1C(c2cnsn2)C1C1CN1 | false | CCC1C(C2CCCC2)C1C1CC1 | c1nsnc1C1CC1C1CN1 | 196.279 | 50.7784 | -0.1887 | 5 | 2 | 25 | 59.75 |
NC1C=CC2C1(OS2(=O)=O)C=NO | NC1C=CC2C1(C=NO)OS2(=O)=O | false | CCCC12CC(C)(C)C1CCC2C | O=S1(=O)OC2CC=CC21 | 204.207 | 43.9177 | -1.1891 | 6 | 2 | 21 | 101.98 |
CN1NC(=S)N(C)C2CCC1C2=C | C=C1C2CCC1N(C)C(=S)NN2C | false | CC1CC(C)C2CCC(C1C)C2C | C=C1C2CCC1NC(=S)NN2 | 197.307 | 57.2097 | 0.7403 | 2 | 1 | 28 | 18.51 |
NC(=S)NC1CCCC2NC1C=C2 | NC(=S)NC1CCCC2C=CC1N2 | false | CC(C)CC1CCCC2CCC1C2 | C1=CC2CCCCC1N2 | 197.307 | 57.4118 | 0.2687 | 2 | 3 | 28 | 50.08 |
CNC1=CSC(C=C)=C1C(O)=CO | C=Cc1scc(NC)c1C(O)=CO | false | CCC(C)C1C(CC)CCC1CC | c1ccsc1 | 197.259 | 57.1913 | 2.8472 | 4 | 3 | 24 | 52.49 |
NC(=O)C1CC(C=C)C2=C1C=NS2 | C=CC1CC(C(N)=O)c2cnsc21 | false | CCC1CC(C(C)C)C2CCCC12 | c1nsc2c1CCC2 | 194.259 | 51.6044 | 1.3853 | 3 | 1 | 23 | 55.98 |
O=S1(=O)CC2CC2OCC#CCO1 | O=S1(=O)CC2CC2OCC#CCO1 | true | CC1(C)CCCCCCC2CC2C1 | O=S1(=O)CC2CC2OCC#CCO1 | 202.231 | 45.3618 | -0.2451 | 4 | 0 | 23 | 52.6 |
OC1C2N3CC1(CS2(=O)=O)CCC3 | O=S1(=O)CC23CCCN(C2)C1C3O | false | CC1C2C3CCCC1(C3)CC2(C)C | O=S1(=O)CC23CCCN(C2)C1C3 | 203.263 | 46.8216 | -0.8024 | 4 | 1 | 26 | 57.61 |
CC1=NOC2C11CNC1CS2(=O)=O | CC1=NOC2C13CNC3CS2(=O)=O | false | CC1CCC2C(C)(C)CC3CCC132 | O=S1(=O)CC2NCC23C=NOC31 | 202.235 | 45.9925 | -0.8948 | 5 | 1 | 23 | 67.76 |
CNN(C=N)C1=CC(C)=C(Cl)C=N1 | CNN(C=N)c1cc(C)c(Cl)cn1 | false | CCC(CC)C1CCC(C)C(C)C1 | c1ccncc1 | 198.657 | 54.3064 | 1.59129 | 3 | 2 | 24 | 52.01 |
C1C2CC3CC2N1C1=C(N3)N=CS1 | c1nc2c(s1)N1CC3CC(CC31)N2 | false | C1CC2CC3CC4CC(C2C1)C4C3 | c1nc2c(s1)N1CC3CC(CC31)N2 | 193.275 | 53.3827 | 1.5358 | 4 | 1 | 24 | 28.16 |
OC1C2N3SN=NC3=NCC12C=C | C=CC12CN=C3N=NSN3C1C2O | false | CCC12CCC3CCCC3C1C2C | C1N=C2N=NSN2C2CC12 | 196.235 | 49.0128 | 0.6025 | 6 | 1 | 21 | 60.55 |
CC1C=C(CC=O)OC=CS1(=O)=O | CC1C=C(CC=O)OC=CS1(=O)=O | true | CCCC1CCCC(C)(C)C(C)C1 | O=S1(=O)C=COC=CC1 | 202.231 | 47.3708 | 0.764 | 4 | 0 | 23 | 60.44 |
CCOC1=CC(=C)C2=C1C(Cl)=CN2 | C=C1C=C(OCC)c2c(Cl)c[nH]c21 | false | CCCC1CC(C)C2CCC(C)C12 | C=C1C=Cc2cc[nH]c21 | 195.649 | 54.4397 | 3.0723 | 1 | 1 | 23 | 25.02 |
CC1C=COC(C)=CS(=O)(=O)C#C1 | CC1=CS(=O)(=O)C#CC(C)C=CO1 | false | CC1CCCC(C)CC(C)(C)CC1 | O=S1(=O)C#CCC=COC=C1 | 198.243 | 49.8418 | 1.4034 | 3 | 0 | 23 | 43.37 |
CC1=C(SC=C1)C1=C(Cl)C(O)=CO1 | Cc1ccsc1-c1occ(O)c1Cl | false | CC1CCC(C2CCCC2C)C1C | c1coc(-c2cccs2)c1 | 214.673 | 53.4328 | 3.67552 | 3 | 1 | 20 | 33.37 |
OCCN=CNC(=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(=O)NC=NCCO | false | CCCCCCC(C)C(C)(C)CC | 206.223 | 48.0933 | -0.7251 | 5 | 2 | 23 | 95.83 | |
CNS(=O)(=O)CC(C)(C)CC(C)=O | CNS(=O)(=O)CC(C)(C)CC(C)=O | true | CCC(C)(C)CC(C)(C)CC(C)C | 207.295 | 51.9255 | 0.5409 | 3 | 1 | 30 | 63.24 | |
CCC1(CC1)N=C1NS(=O)(=O)CO1 | CCC1(N=C2NS(=O)(=O)CO2)CC1 | false | CCC1(CC2CCC(C)(C)C2)CC1 | O=S1(=O)COC(=NC2CC2)N1 | 204.251 | 47.6985 | 0.1921 | 4 | 1 | 25 | 67.76 |
CC1=CC2=C(SC=N2)C(N)(C1)C#C | C#CC1(N)CC(C)=Cc2ncsc21 | false | CCC1(C)CC(C)CC2CCCC21 | C1=Cc2ncsc2CC1 | 190.271 | 55.0804 | 1.7373 | 3 | 1 | 23 | 38.91 |
CC1NCC(NS(N)(=O)=O)=C1CO | CC1NCC(NS(N)(=O)=O)=C1CO | true | CCC1C(C)CCC1CC(C)(C)C | C1=CCNC1 | 207.255 | 47.8194 | -1.9824 | 4 | 4 | 26 | 104.45 |
CC1C2C1C1=C(SC=C1C=O)N2C | CC1C2c3c(C=O)csc3N(C)C12 | false | CCC1CCC2C(C)C3C(C)C3C12 | c1cc2c(s1)NC1CC21 | 193.271 | 53.8025 | 2.1123 | 3 | 0 | 24 | 20.31 |
CC1=C(Cl)C=NC(C(=C)C=O)=C1O | C=C(C=O)c1ncc(Cl)c(C)c1O | false | CCC(C)C1CCC(C)C(C)C1C | c1ccncc1 | 197.621 | 50.7468 | 1.96112 | 3 | 1 | 21 | 50.19 |
CC#CC(CS(=O)(=O)N(C)C)=NO | CC#CC(CS(=O)(=O)N(C)C)=NO | true | CCCC(CC)CC(C)(C)C(C)C | 204.251 | 50.1453 | -0.2687 | 4 | 1 | 25 | 69.97 | |
O=S1(=O)NC2C1CNC1=CON=C21 | O=S1(=O)NC2c3nocc3NCC21 | false | CC1(C)CC2C3CCCC3CCC21 | O=S1(=O)NC2c3nocc3NCC21 | 201.207 | 43.5772 | -0.5572 | 5 | 2 | 20 | 84.23 |
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