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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2COCC2=CC(=C)S1(=O)=O | C=C1C=C2COCC2C(C)S1(=O)=O | false | CC1CC2CCCC2C(C)C1(C)C | C=C1C=C2COCC2CS1(=O)=O | 200.259 | 49.9138 | 0.8898 | 3 | 0 | 25 | 43.37 |
CCC1=C(SC=C1C1CCN1)C#C | C#Cc1scc(C2CCN2)c1CC | false | CCC1CCC(C2CCC2)C1CC | c1cc(C2CCN2)cs1 | 191.299 | 56.9927 | 2.3262 | 2 | 1 | 26 | 12.03 |
C#CC1=C2CC=CCNN=C(S2)S1 | C#CC1=C2CC=CCNN=C(S1)S2 | false | CCC1CC2CCCCCCC1C2 | C1=CCC2=CSC(=NNC1)S2 | 208.311 | 60.2357 | 2.1317 | 4 | 1 | 21 | 24.39 |
CC12NC(=O)C1S(=O)(=O)NC2=NO | CC12NC(=O)C1S(=O)(=O)NC2=NO | true | CCC1CC(C)(C)C2C(C)CC12C | N=C1NS(=O)(=O)C2C(=O)NC12 | 205.195 | 41.6127 | -2.0358 | 5 | 3 | 20 | 107.86 |
NCC1CC1N=CN1C=CSC1=O | NCC1CC1N=Cn1ccsc1=O | false | CCC1CC1CCC1CCCC1C | O=c1sccn1C=NC1CC1 | 197.263 | 53.4184 | 0.1334 | 5 | 1 | 24 | 60.38 |
N=CN=C1SN=C2C=C(CN12)C#N | N#CC1=Cc2nsc(=NC=N)n2C1 | false | CCCC1CCC2CC(CC)CC12 | N=c1snc2n1CC=C2 | 191.219 | 48.0407 | 0.37295 | 5 | 1 | 18 | 77.82 |
NCC1CNCC2=C(CO1)SN=N2 | NCC1CNCc2nnsc2CO1 | false | CCC1CCCC2CCCC2CC1 | C1COCc2snnc2CN1 | 200.267 | 49.2471 | -0.5148 | 6 | 2 | 25 | 73.06 |
N=CNNCC1=NC=C(CC=O)S1 | N=CNNCc1ncc(CC=O)s1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 198.251 | 50.6411 | 0.08577 | 5 | 3 | 23 | 77.87 |
CC(=C)NC(=N)C1=C(N)SC(=O)N1 | C=C(C)NC(=N)c1[nH]c(=O)sc1N | false | CC(C)CC(C)C1CC(C)CC1C | O=c1[nH]ccs1 | 198.251 | 54.1305 | 0.46717 | 4 | 4 | 23 | 94.76 |
CC1=NC(=CS1)C1(C)CCN1C=O | Cc1nc(C2(C)CCN2C=O)cs1 | false | CCC1CCC1(C)C1CCC(C)C1 | c1nc(C2CCN2)cs1 | 196.275 | 51.59 | 1.52882 | 3 | 0 | 25 | 33.2 |
CC#CCNC(C#C)S(=O)(=O)C=C | C#CC(NCC#CC)S(=O)(=O)C=C | false | CCCCCC(CC)C(C)(C)CC | 197.259 | 53.1905 | 0.1169 | 3 | 1 | 24 | 46.17 | |
CC1(CC(=N)NC1=C)C1=CSC=C1 | C=C1NC(=N)CC1(C)c1ccsc1 | false | CC1CC(C)C(C)(C2CCCC2)C1 | C=C1NC(=N)CC1c1ccsc1 | 192.287 | 56.2904 | 2.49007 | 2 | 2 | 25 | 35.88 |
CN1N=C2N=C(C)OC=C2S1(=O)=O | CC1=NC2=NN(C)S(=O)(=O)C2=CO1 | false | CC1CCC2C(C1)CC(C)C2(C)C | O=S1(=O)NN=C2N=COC=C21 | 201.207 | 46.3948 | -0.1349 | 5 | 0 | 20 | 71.33 |
CCON(C(N)=S)C1=C(C)CC=C1 | CCON(C(N)=S)C1=C(C)CC=C1 | true | CCCC(C(C)C)C1CCCC1C | C1=CCC=C1 | 198.291 | 56.7074 | 1.7174 | 2 | 1 | 27 | 38.49 |
OC1=C2OC(CC2=NS1)=CNC=O | O=CNC=C1Cc2nsc(O)c2O1 | false | CCCCC1CC2CCC(C)C2C1 | C=C1Cc2nscc2O1 | 198.203 | 45.3935 | 0.371 | 5 | 2 | 19 | 71.45 |
CC(CN)N1CC2=CSC(CN)=C12 | CC(CN)N1Cc2csc(CN)c21 | false | CCC(C)C1CC2CCC(CC)C21 | c1scc2c1CN2 | 197.307 | 56.9098 | 0.874 | 4 | 2 | 28 | 55.28 |
CC1OC2OC(C)(C#C)C1S2(=O)=O | C#CC1(C)OC2OC(C)C1S2(=O)=O | false | CCC1(C)CC2CC(C)C1C2(C)C | O=S1(=O)C2COC1OC2 | 202.231 | 45.3658 | -0.1058 | 4 | 0 | 23 | 52.6 |
S=C1NCC23C=NN=C2C=CCN13 | S=C1NCC23C=NN=C2C=CCN13 | true | CC1CCC23CCCC2CCCC13 | S=C1NCC23C=NN=C2C=CCN13 | 192.247 | 55.1047 | -0.0745 | 3 | 1 | 21 | 39.99 |
CC1=CCNCC11CS(=O)(=O)CO1 | CC1=CCNCC12CS(=O)(=O)CO2 | false | CC1CCCCC12CCC(C)(C)C2 | O=S1(=O)COC2(C=CCNC2)C1 | 203.263 | 49.0965 | -0.3228 | 4 | 1 | 26 | 55.4 |
NN1CCC2(CC2)NN(C=C)C1=S | C=CN1NC2(CCN(N)C1=S)CC2 | false | CCC1CC2(CCC(C)C1C)CC2 | S=C1NCCC2(CC2)NN1 | 198.295 | 55.2451 | 0.3334 | 3 | 2 | 27 | 44.53 |
O=S1(=O)OCC2OCCCCC=C12 | O=S1(=O)OCC2OCCCCC=C21 | false | CC1(C)CCC2CCCCCCC21 | O=S1(=O)OCC2OCCCCC=C21 | 204.247 | 46.5458 | 0.7994 | 4 | 0 | 25 | 52.6 |
[O-][N+](=O)C1=CC2=C(NC(C2)C#C)S1 | C#CC1Cc2cc([N+](=O)[O-])sc2N1 | false | CCC1CC2CC(C(C)C)CC2C1 | c1cc2c(s1)NCC2 | 194.215 | 50.9211 | 1.6261 | 4 | 1 | 19 | 55.17 |
CC#CCN(CC#C)C1=CSC=N1 | C#CCN(CC#CC)c1cscn1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 190.271 | 56.61 | 1.606 | 3 | 0 | 23 | 16.13 |
CCC1CC11CS(=O)(=O)C2C(O)C12 | CCC1CC12CS(=O)(=O)C1C(O)C12 | false | CCC1CC12CC(C)(C)C1C(C)C12 | O=S1(=O)CC2(CC2)C2CC21 | 202.275 | 47.9026 | 0.1904 | 3 | 1 | 27 | 54.37 |
CC1=CC2=C(S1)N1CCN=C1C2=C | C=c1c2n(c3sc(C)cc13)CCN=2 | false | CC1CC2C(C)C3CCCC3C2C1 | C=c1c2n(c3sccc13)CCN=2 | 190.271 | 55.722 | 1.05472 | 3 | 0 | 23 | 17.29 |
NC1=C(C=COCC(O)=O)N=CS1 | Nc1scnc1C=COCC(=O)O | false | CC(C)CCCCC1CCCC1C | c1cscn1 | 200.219 | 49.1482 | 0.7972 | 5 | 2 | 21 | 85.44 |
CCN(C)CC1=C(C)N=C(CN)S1 | CCN(C)Cc1sc(CN)nc1C | false | CCC(C)CC1CC(CC)CC1C | c1cscn1 | 199.323 | 56.7504 | 1.36192 | 4 | 1 | 30 | 42.15 |
CNC(C=O)(C#C)C1=C(Cl)C=NO1 | C#CC(C=O)(NC)c1oncc1Cl | false | CCC(CC)(CC)C1CCCC1C | c1cnoc1 | 198.609 | 47.1477 | 0.5748 | 4 | 1 | 20 | 55.13 |
CC1OC2CC3=C(C=C(N)S3)C2=C1 | CC1C=C2c3cc(N)sc3CC2O1 | false | CC1CC2CC3CC(C)CC3C2C1 | C1=C2c3ccsc3CC2OC1 | 193.271 | 54.7474 | 2.0571 | 3 | 1 | 24 | 35.25 |
CC1CC(OC2CC12)S(=O)(=O)NO | CC1CC(S(=O)(=O)NO)OC2CC12 | false | CCC(C)(C)C1CC(C)C2CC2C1 | C1COC2CC2C1 | 207.251 | 44.391 | 0.066 | 4 | 2 | 26 | 75.63 |
CC1=CNS(=O)(=O)N(C1)C=CCN | CC1=CNS(=O)(=O)N(C=CCN)C1 | false | CCCCC1CC(C)CCC1(C)C | O=S1(=O)NC=CCN1 | 203.267 | 50.7129 | -0.4874 | 3 | 2 | 26 | 75.43 |
CC=CC1=CC(COC=C)=C(O)S1 | C=COCc1cc(C=CC)sc1O | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 196.271 | 55.6778 | 3.1469 | 3 | 1 | 25 | 29.46 |
CC(C)C1=NC2=C(S1)C1CC2(C)N1 | CC(C)c1nc2c(s1)C1CC2(C)N1 | false | CC(C)C1CC2C3CC(C)(C3)C2C1 | c1nc2c(s1)C1CC2N1 | 194.303 | 54.0487 | 2.5297 | 3 | 1 | 27 | 24.92 |
NC1C2C3CC(C3O)C12S(N)(=O)=O | NC1C2C3CC(C3O)C12S(N)(=O)=O | true | CC1C2CC1C1(C(C)(C)C)C(C)C21 | C1C2CC1C1CC21 | 204.251 | 44.9074 | -2.0186 | 4 | 3 | 25 | 106.41 |
OC1=C2N(CC22COC=C2)C(=N)S1 | N=c1sc(O)c2n1CC21C=COC1 | false | CC1CC(C)C2C1CC21CCCC1 | N=c1scc2n1CC21C=COC1 | 196.231 | 46.5985 | 0.52997 | 5 | 2 | 21 | 58.24 |
ON=CC12CN1C(=S)N(O)C(=C)C2 | C=C1CC2(C=NO)CN2C(=S)N1O | false | CCCC12CC(C)C(C)C(C)C1C2 | C=C1CC2CN2C(=S)N1 | 199.235 | 49.696 | 0.3943 | 4 | 2 | 22 | 59.07 |
CN=C1N(O)SC2=C1C1CC2N1C | CN=c1c2c(sn1O)C1CC2N1C | false | CCC1C(C)CC2C3CC(C3C)C12 | N=c1[nH]sc2c1C1CC2N1 | 197.263 | 48.8425 | 0.7487 | 5 | 1 | 24 | 40.76 |
CC12CC(C1)N(NCCC2)C(N)=S | CC12CCCNN(C(N)=S)C(C1)C2 | false | CC(C)C1CCCCC2(C)CC1C2 | C1CNNC2CC(C1)C2 | 199.323 | 56.9901 | 0.9991 | 2 | 2 | 30 | 41.29 |
NCCCC1=NC2=C(SC=N2)C1=C | C=C1C(CCCN)=Nc2ncsc21 | false | CCCCC1CC2CCCC2C1C | C=C1C=Nc2ncsc21 | 193.275 | 56.5314 | 1.9813 | 4 | 1 | 24 | 51.27 |
CN1C=CC2(CO2)CC=CS1(=O)=O | CN1C=CC2(CC=CS1(=O)=O)CO2 | false | CC1CCC2(CCCC1(C)C)CC2 | O=S1(=O)C=CCC2(C=CN1)CO2 | 201.247 | 48.2628 | 0.4481 | 3 | 0 | 24 | 49.91 |
CC12NC(=S)NC1C2C(=O)CC=O | CC12NC(=S)NC1C2C(=O)CC=O | true | CCCC(C)C1C2CC(C)CC21C | S=C1NC2CC2N1 | 198.247 | 50.2404 | -0.6207 | 3 | 2 | 23 | 58.2 |
OCCC1=CC2=C(S1)C=NS2(=O)=O | O=S1(=O)N=Cc2sc(CCO)cc21 | false | CCCC1CC2CCC(C)(C)C2C1 | O=S1(=O)N=Cc2sccc21 | 217.271 | 49.8886 | 0.4041 | 4 | 1 | 20 | 66.73 |
NC(=N)CCN=CN1C=CC(Cl)=C1 | N=C(N)CCN=Cn1ccc(Cl)c1 | false | CC(C)CCCCC1CCC(C)C1 | c1cc[nH]c1 | 198.657 | 54.7301 | 1.34397 | 3 | 2 | 24 | 67.16 |
O=C1CC2NC(=S)NNCC=C2O1 | O=C1CC2NC(=S)NNCC=C2O1 | true | CC1CCCCC2CC(C)CC2C1 | O=C1CC2NC(=S)NNCC=C2O1 | 199.235 | 49.4521 | -0.8319 | 4 | 3 | 22 | 62.39 |
ClC1=CNN=C1C=C1OC=NC1=O | O=C1N=COC1=Cc1n[nH]cc1Cl | false | CC1CCCC1CC1CCCC1C | O=C1N=COC1=Cc1cc[nH]n1 | 197.581 | 46.1587 | 0.9891 | 3 | 1 | 17 | 67.34 |
CC=CC1=C(CN2CC2)C(C)=NS1 | CC=Cc1snc(C)c1CN1CC1 | false | CCCC1CCC(C)C1CC1CC1 | c1nscc1CN1CC1 | 194.303 | 56.836 | 2.30022 | 3 | 0 | 27 | 15.9 |
ON=CNC1=CC(=O)SN1CC=C | C=CCn1sc(=O)cc1NC=NO | false | CCCCC1CC(C)CC1CCC | O=c1cc[nH]s1 | 199.235 | 52.6772 | 0.9252 | 5 | 2 | 22 | 66.62 |
CC1CS(=O)(=O)CC1N1CCC=N1 | CC1CS(=O)(=O)CC1N1CCC=N1 | true | CC1CC(C)(C)CC1C1CCCC1 | O=S1(=O)CCC(N2CCC=N2)C1 | 202.279 | 51.4208 | 0.111 | 4 | 0 | 27 | 49.74 |
CC1OC2=C(SC=C2O)C1(C)C#N | CC1Oc2c(O)csc2C1(C)C#N | false | CCC1(C)C(C)CC2C(C)CCC21 | c1cc2c(s1)CCO2 | 195.243 | 49.0388 | 2.01588 | 4 | 1 | 22 | 53.25 |
NC1=CC=C2C3NC3CS(=O)(=O)N12 | Nc1ccc2n1S(=O)(=O)CC1NC21 | false | CC1CCC2C3CC3CC(C)(C)C12 | O=S1(=O)CC2NC2c2cccn21 | 199.235 | 47.6939 | -0.7253 | 5 | 2 | 22 | 87.03 |
NCC12CC1CON1C(=N)SN=C21 | N=c1snc2n1OCC1CC21CN | false | CCC12CC1CCC1C(C)CCC12 | N=c1snc2n1OCC1CC21 | 198.251 | 46.2451 | -0.91733 | 6 | 2 | 23 | 76.92 |
CC(C1CCC(=O)S1(=O)=O)N(C)C | CC(C1CCC(=O)S1(=O)=O)N(C)C | true | CC(C)C(C)C1CCC(C)C1(C)C | O=C1CCCS1(=O)=O | 205.279 | 50.0978 | 0.0403 | 4 | 0 | 28 | 54.45 |
O=CNN=C1C2CNC1S(=O)(=O)O2 | O=CNN=C1C2CNC1S(=O)(=O)O2 | true | CCCCC1C2CCC1C(C)(C)C2 | N=C1C2CNC1S(=O)(=O)O2 | 205.195 | 42.2182 | -2.2537 | 6 | 2 | 20 | 96.86 |
OCC1(NCC2=C1NSC2=O)C=C | C=CC1(CO)NCc2c1[nH]sc2=O | false | CCC1(CC)CCC2C(C)CCC21 | O=c1s[nH]c2c1CNC2 | 198.247 | 50.7402 | -0.0868 | 4 | 3 | 23 | 65.12 |
CC1OC1S(=O)(=O)CC=C(C)C#C | C#CC(C)=CCS(=O)(=O)C1OC1C | false | CCC(C)CCC(C)(C)C1CC1C | C1CO1 | 200.259 | 50.7118 | 0.7255 | 3 | 0 | 25 | 46.67 |
CC1(C)NS(=O)(=O)OCCC1C#C | C#CC1CCOS(=O)(=O)NC1(C)C | false | CCC1CCCC(C)(C)CC1(C)C | O=S1(=O)NCCCCO1 | 203.263 | 49.0265 | 0.2691 | 3 | 1 | 26 | 55.4 |
CC1C(=C)NC(=S)N2CCC12C=O | C=C1NC(=S)N2CCC2(C=O)C1C | false | CCC12CCC1C(C)CC(C)C2C | C=C1CC2CCN2C(=S)N1 | 196.275 | 54.1557 | 0.6677 | 2 | 1 | 25 | 32.34 |
CC12CN(C(=C)C1(C)N2)S(N)(=O)=O | C=C1N(S(N)(=O)=O)CC2(C)NC12C | false | CC1C(C(C)(C)C)CC2(C)CC12C | C=C1NCC2NC12 | 203.267 | 48.8989 | -0.8602 | 3 | 2 | 26 | 85.34 |
CC(O)C1=C2SN=C(C=O)N2N=C1 | CC(O)c1cnn2c(C=O)nsc12 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2sncn2n1 | 197.219 | 46.8853 | 0.6566 | 6 | 1 | 20 | 67.49 |
CNN=C1SC(C#N)=C(C)N1N=C | C=Nn1c(C)c(C#N)sc1=NNC | false | CCCC1CC(CC)C(C)C1CC | N=c1[nH]ccs1 | 195.251 | 51.3307 | 0.2285 | 6 | 1 | 22 | 65.47 |
CC1(CCO1)C1=C(N)OC(O)=C1Cl | CC1(c2c(N)oc(O)c2Cl)CCO1 | false | CC1CC(C)C(C2(C)CCC2)C1C | c1cc(C2CCO2)co1 | 203.625 | 47.7162 | 1.8563 | 4 | 2 | 23 | 68.62 |
COC(CCCO)=CNC(=S)NO | COC(=CNC(=S)NO)CCCO | false | CCCCC(CC)CCC(C)CC | 206.267 | 52.0677 | 0.1 | 4 | 4 | 27 | 73.75 | |
NC1=C2C3=C(C=NS3)C(=C)C2=NN1 | C=C1c2cnsc2-c2c1n[nH]c2N | false | CC1CCC2C(C)C3CCCC3C12 | C=C1c2cnsc2-c2c[nH]nc21 | 190.231 | 52.2441 | 1.4903 | 4 | 2 | 19 | 67.59 |
CC(=O)C(O)C(=N)NC1=CSN=C1 | CC(=O)C(O)C(=N)Nc1cnsc1 | false | CC(C)C(C)C(C)CC1CCCC1 | c1cnsc1 | 199.235 | 50.1512 | 0.48217 | 5 | 3 | 22 | 86.07 |
NC1C2CC1C1C2N1C(=S)NC=C | C=CNC(=S)N1C2C3CC(C3N)C21 | false | CCCC(C)C1C2C3CC(C3C)C12 | C1C2CC1C1NC21 | 195.291 | 54.9181 | 0.0342 | 2 | 2 | 26 | 41.06 |
CCOC(=NO)C#CC1=NSN=C1 | CCOC(C#Cc1cnsn1)=NO | false | CCCC(CC)CCC1CCCC1 | c1cnsn1 | 197.219 | 47.6345 | 0.7138 | 6 | 1 | 20 | 67.6 |
CS(=O)(=O)OCC1CC=CCC1=O | CS(=O)(=O)OCC1CC=CCC1=O | true | CC1CCCCC1CCC(C)(C)C | O=C1CC=CCC1 | 204.247 | 47.6668 | 0.4979 | 4 | 0 | 25 | 60.44 |
NCC1=NN(C(=O)CC=C)C(=O)S1 | C=CCC(=O)n1nc(CN)sc1=O | false | CCCC(C)C1CC(CC)CC1C | O=c1[nH]ncs1 | 199.235 | 49.7059 | -0.0202 | 6 | 1 | 22 | 77.98 |
C=C1C2(CNC2)CC(=O)NS1(=O)=O | C=C1C2(CNC2)CC(=O)NS1(=O)=O | true | CC1CC(C)(C)C(C)C2(CCC2)C1 | C=C1C2(CNC2)CC(=O)NS1(=O)=O | 202.235 | 46.1222 | -1.0606 | 4 | 2 | 23 | 75.27 |
CC1CC11N(C)S(=O)(=O)ONC1=N | CC1CC12C(=N)NOS(=O)(=O)N2C | false | CC1CCC(C)(C)C(C)C12CC2C | N=C1NOS(=O)(=O)NC12CC2 | 205.239 | 45.1422 | -0.54633 | 4 | 2 | 24 | 82.49 |
CC1CN2CC(C2)OCCS1(=O)=O | CC1CN2CC(C2)OCCS1(=O)=O | true | CC1CC2CC(CCCC1(C)C)C2 | O=S1(=O)CCOC2CN(CC1)C2 | 205.279 | 49.4288 | -0.4959 | 4 | 0 | 28 | 46.61 |
NC(=S)N(NC(=N)C(=C)C#C)C=C | C#CC(=C)C(=N)NN(C=C)C(N)=S | false | CCC(C)C(C)CC(CC)C(C)C | 194.263 | 57.6568 | 0.34677 | 2 | 3 | 23 | 65.14 | |
COCCC1=C(C)SC(N)=C1C=O | COCCc1c(C)sc(N)c1C=O | false | CCCCC1C(C)CC(C)C1CC | c1ccsc1 | 199.275 | 54.4359 | 1.64012 | 4 | 1 | 26 | 52.32 |
CNC1=CC(CC#CC(C)=O)=CS1 | CNc1cc(CC#CC(C)=O)cs1 | false | CCC1CCC(CCCC(C)C)C1 | c1ccsc1 | 193.271 | 56.0267 | 1.9247 | 3 | 1 | 24 | 29.1 |
CC12CC(CCCCN1)OS2(=O)=O | CC12CC(CCCCN1)OS2(=O)=O | true | CC1(C)CC2CCCCCC1(C)C2 | O=S1(=O)OC2CCCCNC1C2 | 205.279 | 48.6685 | 0.5948 | 4 | 1 | 28 | 55.4 |
CC12CN3CC(C1O)C2S(=O)(=O)C3 | CC12CN3CC(C1O)C2S(=O)(=O)C3 | true | CC1C2CC3CC(C)(C)C2C1(C)C3 | O=S1(=O)CN2CC3CC(C2)C31 | 203.263 | 46.7516 | -0.9465 | 4 | 1 | 26 | 57.61 |
CC12CN(C=O)C(=O)C1N2C(N)=S | CC12CN(C=O)C(=O)C1N2C(N)=S | true | CCC1CC2(C)C(C(C)C)C2C1C | O=C1NCC2NC12 | 199.235 | 48.5944 | -1.3285 | 3 | 1 | 22 | 66.41 |
CC1C2CN(C1C(N2)C#N)C(N)=S | CC1C2CN(C(N)=S)C1C(C#N)N2 | false | CCC1CC2CC(C(C)C)C1C2C | C1NC2CNC1C2 | 196.279 | 52.7681 | -0.58572 | 3 | 2 | 25 | 65.08 |
COC(=O)N(C)CC1=CNSC1=O | COC(=O)N(C)Cc1c[nH]sc1=O | false | CCC(C)C(C)CC1CCCC1C | O=c1cc[nH]s1 | 202.235 | 48.8117 | 0.6346 | 4 | 1 | 23 | 62.4 |
CCNC(=S)N1OCC(C)(O)C1=O | CCNC(=S)N1OCC(C)(O)C1=O | true | CCCC(C)C1CCC(C)(C)C1C | O=C1CCON1 | 204.251 | 49.6965 | -0.5944 | 4 | 2 | 25 | 61.8 |
OC=C1C2=CCC=C2C2=C1N=CS2 | OC=C1C2=CCC=C2c2scnc21 | false | CCC1C2CCCC2C2CCCC12 | C=C1C2=CCC=C2c2scnc21 | 189.239 | 53.3968 | 2.7691 | 3 | 1 | 20 | 33.12 |
CC(O)C1=C(C)N(CCO1)C(N)=S | CC1=C(C(C)O)OCCN1C(N)=S | false | CC(C)C1CCCC(C(C)C)C1C | C1=COCCN1 | 202.279 | 53.8242 | 0.1745 | 3 | 2 | 27 | 58.72 |
O=CC1COCC2=CC(CO1)=NS2 | O=CC1COCc2cc(ns2)CO1 | false | CCC1CCCC2CCC(CC1)C2 | c1c2nsc1COCCOC2 | 199.231 | 46.411 | 0.7574 | 5 | 0 | 22 | 48.42 |
CNC1C(=C)C=C(C)CCS1(=O)=O | C=C1C=C(C)CCS(=O)(=O)C1NC | false | CCC1C(C)CC(C)CCC1(C)C | C=C1C=CCCS(=O)(=O)C1 | 201.291 | 54.1485 | 0.8529 | 3 | 1 | 28 | 46.17 |
C#CC1C=COC1=CC1=NC=CS1 | C#CC1C=COC1=Cc1nccs1 | false | CCC1CCCC1CC1CCCC1 | C1=COC(=Cc2nccs2)C1 | 189.239 | 52.639 | 2.2773 | 3 | 0 | 20 | 22.12 |
NN=CC1=C2C=NN=C2OC=C1Cl | NN=Cc1c(Cl)coc2nncc1-2 | false | CCCC1C(C)CCC2CCCC21 | c1coc2nncc-2c1 | 196.597 | 47.7114 | 1.1204 | 5 | 1 | 18 | 77.3 |
O=CC1OC1C1=NSC2=C1CCC2 | O=CC1OC1c1nsc2c1CCC2 | false | CCC1CC1C1CCC2CCCC21 | C1Cc2snc(C3CO3)c2C1 | 195.243 | 47.817 | 1.2706 | 4 | 0 | 22 | 42.49 |
NC1CNC2(CC2)CNNS1(=O)=O | NC1CNC2(CC2)CNNS1(=O)=O | true | CC1CCC2(CCCC1(C)C)CC2 | O=S1(=O)CCNC2(CC2)CNN1 | 206.271 | 48.0013 | -2.169 | 5 | 4 | 27 | 96.25 |
OC12C=CC3NS(=O)(=O)C1COC23 | O=S1(=O)NC2C=CC3(O)C2OCC31 | false | CC1(C)CC2CCC3(C)C2CCC13 | O=S1(=O)NC2C=CC3C2OCC31 | 203.219 | 43.4613 | -1.6437 | 4 | 2 | 22 | 75.63 |
CC12CCNNC(=S)N3CC3C1N2 | CC12CCNNC(=S)N3CC3C1N2 | true | CC1CCCCC2(C)CC2C2CC12 | S=C1NNCCC2NC2C2CN12 | 198.295 | 54.1761 | -0.8161 | 3 | 3 | 27 | 49.01 |
ONC(=S)N1NCC2=CC=CC=C12 | ONC(=S)N1NCc2ccccc21 | false | CCC(C)C1CCC2CCCCC21 | c1ccc2c(c1)CNN2 | 195.247 | 53.2809 | 0.7749 | 3 | 3 | 22 | 47.53 |
OCC(C#C)N1CCCONC1=S | C#CC(CO)N1CCCONC1=S | false | CCC(CC)C1CCCCCC1C | S=C1NCCCON1 | 200.263 | 52.7155 | -0.5077 | 3 | 2 | 25 | 44.73 |
NC1=C(ON=C1C=C)C1=CSC=C1 | C=Cc1noc(-c2ccsc2)c1N | false | CCC1CCC(C2CCCC2)C1C | c1cc(-c2ccsc2)on1 | 192.243 | 54.3194 | 2.6283 | 4 | 1 | 21 | 52.05 |
C=C(CC1=CN=CS1)OC(=O)C=O | C=C(Cc1cncs1)OC(=O)C=O | false | CCC(C)CC(C)CC1CCCC1 | c1cscn1 | 197.215 | 47.114 | 0.9414 | 5 | 0 | 20 | 56.26 |
O=C1SN2C(CCC22CNN=C2)=C1 | O=c1cc2n(s1)C1(C=NNC1)CC2 | false | CC1CC2CCC3(CCCC3)C2C1 | O=c1cc2n(s1)C1(C=NNC1)CC2 | 195.247 | 51.3687 | 0.1403 | 5 | 1 | 22 | 46.39 |
ON=C1C2OC(C=C2)C2=C1N=CS2 | ON=C1c2ncsc2C2C=CC1O2 | false | CCC1C2CCC(C2)C2CCCC12 | N=C1c2ncsc2C2C=CC1O2 | 194.215 | 47.1915 | 1.3311 | 5 | 1 | 19 | 54.71 |
CS(=O)(=O)CC(NN=CNO)C=C | C=CC(CS(C)(=O)=O)NN=CNO | false | CCCCCC(CC)CC(C)(C)C | 207.255 | 50.2457 | -0.9027 | 5 | 3 | 26 | 90.79 | |
ON1C(=S)NC2(CCC(=O)C2)C1=O | O=C1CCC2(C1)NC(=S)N(O)C2=O | false | CC1CCC2(C1)CC(C)C(C)C2C | O=C1CCC2(C1)NC(=S)NC2=O | 200.219 | 45.9552 | -0.4159 | 4 | 2 | 21 | 69.64 |
CC=CN1C=NCCC2=C1SC=C2 | CC=CN1C=NCCc2ccsc21 | false | CCCC1CCCCC2CCCC12 | C1=NCCc2ccsc2N1 | 192.287 | 58.675 | 2.6725 | 3 | 0 | 25 | 15.6 |
CCC12CC=NNC(=S)NN1C2C | CCC12CC=NNC(=S)NN1C2C | true | CCC12CCCCC(C)CC1C2C | S=C1NN=CCC2CN2N1 | 198.295 | 56.3014 | 0.6079 | 3 | 2 | 27 | 39.43 |
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