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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2CC(O)C(O2)OCS1(=O)=O | CC1C2CC(O)C(OCS1(=O)=O)O2 | false | CC1CC2CC1CCC(C)(C)C2C | O=S1(=O)COC2CCC(C1)O2 | 208.235 | 43.6186 | -0.7467 | 5 | 1 | 25 | 72.83 |
NC1=C2NC3=C(C(Cl)=CS3)C2=CS1 | Nc1scc2c1[nH]c1scc(Cl)c12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cc2c([nH]c3cscc32)s1 | 228.729 | 60.9811 | 3.6797 | 3 | 2 | 18 | 41.81 |
CCC1=C(Cl)C(CC2CC2)=C(N)N1 | CCc1[nH]c(N)c(CC2CC2)c1Cl | false | CCC1CC(C)C(CC2CC2)C1C | c1cc(CC2CC2)c[nH]1 | 198.697 | 56.0211 | 2.7652 | 1 | 2 | 28 | 41.81 |
CC(=C)C1=C2N=NC(=O)OC2=NS1 | C=C(C)c1snc2oc(=O)nnc12 | false | CC1CCC2C(CCC2C(C)C)C1 | O=c1nnc2csnc2o1 | 195.203 | 48.454 | 1.0726 | 6 | 0 | 18 | 68.88 |
CNC1=NC2=C(NC(=O)S2)C(C)C1 | CNC1=Nc2sc(=O)[nH]c2C(C)C1 | false | CCC1CC(C)C2CC(C)CC2C1 | O=c1[nH]c2c(s1)N=CCC2 | 197.263 | 54.1264 | 1.193 | 4 | 2 | 24 | 57.25 |
C1OC2=NC(SN2)=NC2=CC=C1S2 | c1cc2sc1COC1=NC(=N2)SN1 | false | C1CC2CCC(C2)CC2CCC1C2 | c1cc2sc1COC1=NC(=N2)SN1 | 211.271 | 54.3647 | 1.8732 | 6 | 1 | 18 | 45.98 |
CC1CNC(=S)N2C=NCC2CN1 | CC1CNC(=S)N2C=NCC2CN1 | true | CC1CCC(C)C2CCCC2CC1 | S=C1NCCNCC2CN=CN12 | 198.295 | 57.0514 | -0.4349 | 3 | 2 | 27 | 39.66 |
CNN=CS(=O)(=O)C1(O)CC1C=O | CNN=CS(=O)(=O)C1(O)CC1C=O | true | CCCCC(C)(C)C1(C)CC1CC | C1CC1 | 206.223 | 45.5923 | -1.5287 | 6 | 2 | 23 | 95.83 |
CC1C(O)CCC11CNC(=S)NO1 | CC1C(O)CCC12CNC(=S)NO2 | false | CC1CCC2(CC1)CCC(C)C2C | S=C1NCC2(CCCC2)ON1 | 202.279 | 51.9572 | -0.0747 | 3 | 3 | 27 | 53.52 |
C=NN=CC1=NC(CCC#C)=CS1 | C#CCCc1csc(C=NN=C)n1 | false | CCCCC1CCC(CCCC)C1 | c1cscn1 | 191.259 | 56.411 | 1.7434 | 4 | 0 | 22 | 37.61 |
NC(=S)NC1(CC2NC2C#C)CC1 | C#CC1NC1CC1(NC(N)=S)CC1 | false | CCC1CC1CC1(CC(C)C)CC1 | C1CC1CC1CN1 | 195.291 | 56.0478 | -0.2841 | 2 | 3 | 26 | 59.99 |
CON(C=CC)C(=N)S(=O)(=O)NO | CC=CN(OC)C(=N)S(=O)(=O)NO | false | CCCC(CC)C(C)C(C)(C)CC | 209.227 | 45.2307 | -0.37323 | 5 | 3 | 24 | 102.72 | |
CN1CS(=O)(=O)C2NC=C(C=O)C12 | CN1CS(=O)(=O)C2NC=C(C=O)C21 | false | CCC1CCC2C1C(C)CC2(C)C | O=S1(=O)CNC2C=CNC21 | 202.235 | 46.4085 | -1.3152 | 5 | 1 | 23 | 66.48 |
OS(=O)(=O)C12CNN=CC1C(=O)N2 | O=C1NC2(S(=O)(=O)O)CNN=CC12 | false | CC1CC2(C(C)(C)C)CCCCC12 | O=C1NC2CNN=CC12 | 205.195 | 42.407 | -2.0945 | 5 | 3 | 20 | 107.86 |
CC(N)C1(CNN=CO1)S(O)(=O)=O | CC(N)C1(S(=O)(=O)O)CNN=CO1 | false | CC(C)C1(C(C)(C)C)CCCCC1 | C1=NNCCO1 | 209.227 | 45.5087 | -1.5192 | 6 | 3 | 24 | 114.01 |
N=C1NC(=S)NCCN2C(C=O)C12 | N=C1NC(=S)NCCN2C(C=O)C12 | true | CCC1C2CCCC(C)CC(C)C12 | N=C1NC(=S)NCCN2CC12 | 198.251 | 51.8091 | -1.30693 | 4 | 3 | 23 | 67.99 |
O=S1(=O)CCC11OCC2CCC2O1 | O=S1(=O)CCC12OCC1CCC1O2 | false | CC1(C)CCC12CCC1CCC1C2 | O=S1(=O)CCC12OCC1CCC1O2 | 204.247 | 44.6838 | 0.2841 | 4 | 0 | 25 | 52.6 |
NC(=S)NC1=CC(=C)N=CNC1=O | C=C1C=C(NC(N)=S)C(=O)NC=N1 | false | CC(C)CC1CC(C)CCCC1C | C=C1C=CC(=O)NC=N1 | 196.235 | 53.7788 | -0.6247 | 3 | 3 | 21 | 79.51 |
CCN=C1SC(C)=C(CN)N1C=N | CCN=c1sc(C)c(CN)n1C=N | false | CCCC1CC(C)C(CC)C1CC | N=c1[nH]ccs1 | 198.295 | 55.2231 | 0.69249 | 5 | 2 | 27 | 67.16 |
C=C1C=CC(=O)C1S(=O)(=O)CC#N | C=C1C=CC(=O)C1S(=O)(=O)CC#N | true | CCCC(C)(C)C1C(C)CCC1C | C=C1C=CC(=O)C1 | 197.215 | 46.4748 | -0.01152 | 4 | 0 | 20 | 75 |
OCC=CC1(CS(=O)(=O)O1)C1CC1 | O=S1(=O)CC(C=CCO)(C2CC2)O1 | false | CCCCC1(C2CC2)CC(C)(C)C1 | O=S1(=O)CC(C2CC2)O1 | 204.247 | 46.5526 | 0.0437 | 4 | 1 | 25 | 63.6 |
CCCC(O)(C#N)C1=NSC=C1O | CCCC(O)(C#N)c1nscc1O | false | CCCC(C)(CC)C1CCCC1C | c1cnsc1 | 198.247 | 48.1966 | 1.35998 | 5 | 2 | 23 | 77.14 |
CC(OCS(O)(=O)=O)C(C)C(N)=N | CC(OCS(=O)(=O)O)C(C)C(=N)N | false | CC(C)C(C)C(C)CCC(C)(C)C | 210.255 | 48.0407 | -0.19113 | 4 | 3 | 27 | 113.47 | |
CC(OS(C)(=O)=O)C(N)COC=C | C=COCC(N)C(C)OS(C)(=O)=O | false | CCCCC(C)C(C)CC(C)(C)C | 209.267 | 49.5152 | -0.1615 | 5 | 1 | 28 | 78.62 | |
CC12C3CCC1C1N3C2CS1(=O)=O | CC12C3CCC1N1C2CS(=O)(=O)C31 | false | CC1(C)CC2C3C1C1CCC3C21C | O=S1(=O)CC2C3C4CCC3N2C41 | 199.275 | 47.8208 | 0.2236 | 3 | 0 | 26 | 37.38 |
CON1C(=S)NC2C(O)CC12C=C | C=CC12CC(O)C1NC(=S)N2OC | false | CCC1C(C)CC2C(C)CC12CC | S=C1NC2CCC2N1 | 200.263 | 51.9215 | -0.2041 | 3 | 2 | 25 | 44.73 |
CNC(=O)C#CC(=C)C1=CN=CS1 | C=C(C#CC(=O)NC)c1cncs1 | false | CCC(C)CCC(C)C1CCCC1 | c1cscn1 | 192.243 | 52.9907 | 0.9057 | 3 | 1 | 21 | 41.99 |
NCC1=C(NC(=N)S1)C1OC1C#C | C#CC1OC1c1[nH]c(=N)sc1CN | false | CCC1CC(C)CC1C1CC1CC | N=c1[nH]c(C2CO2)cs1 | 195.247 | 48.8628 | 0.08747 | 4 | 3 | 22 | 78.19 |
C1CC(CCN1)C1NC2=CSC=C12 | c1scc2c1NC2C1CCNCC1 | false | C1CCC(C2CC3CCCC32)CC1 | c1scc2c1NC2C1CCNCC1 | 194.303 | 56.2764 | 2.2143 | 3 | 2 | 27 | 24.06 |
CC1=C2C3CCC(N3)(C#C)C2=NS1 | C#CC12CCC(N1)c1c2nsc1C | false | CCC12CCC(C1)C1C(C)CCC12 | c1snc2c1C1CCC2N1 | 190.271 | 52.4727 | 1.71812 | 3 | 1 | 23 | 24.92 |
C1COCC2=C(N1)SC1=C2N=NO1 | C1COCc2c(sc3onnc23)N1 | false | C1CCC2CC3CCCC3C2CC1 | C1COCc2c(sc3onnc23)N1 | 197.219 | 47.8267 | 1.2264 | 6 | 1 | 20 | 60.18 |
CC1=CC2OCC3C2OS(=O)(=O)C13 | CC1=CC2OCC3C2OS(=O)(=O)C13 | true | CC1CC2CCC3C2CC(C)(C)C13 | O=S1(=O)OC2C3C=CC1C2CO3 | 202.231 | 44.5678 | 0.0585 | 4 | 0 | 23 | 52.6 |
CCC1(OCC1=O)C(=C)S(O)(=O)=O | C=C(C1(CC)OCC1=O)S(=O)(=O)O | false | CCC1(C(C)C(C)(C)C)CCC1C | O=C1COC1 | 206.219 | 44.6696 | 0.136 | 4 | 1 | 23 | 80.67 |
CC1C(C1C1=C(C)SC=C1)N1CC1 | Cc1sccc1C1C(C)C1N1CC1 | false | CC1CCCC1C1C(C)C1C1CC1 | c1cc(C2CC2N2CC2)cs1 | 193.315 | 56.322 | 2.47402 | 2 | 0 | 28 | 3.01 |
CCOS(=O)(=O)C1OC=CC1CC | CCOS(=O)(=O)C1OC=CC1CC | true | CCCC(C)(C)C1CCCC1CC | C1=COCC1 | 206.263 | 48.3398 | 1.2489 | 4 | 0 | 27 | 52.6 |
O=C(NC1=NOC=C1)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)Nc1ccon1 | false | CCC(C)(C)C(C)CC1CCCC1 | c1cnoc1 | 200.175 | 43.2745 | 0.212 | 5 | 1 | 17 | 89.27 |
C=CC=CC12NC1CS(=O)(=O)C2=O | C=CC=CC12NC1CS(=O)(=O)C2=O | true | CCCCC12CC1CC(C)(C)C2C | O=C1C2NC2CS1(=O)=O | 199.231 | 47.7855 | -0.6058 | 4 | 1 | 22 | 73.15 |
OS(=O)(=O)C1=CC(=O)CC(N1)C#C | C#CC1CC(=O)C=C(S(=O)(=O)O)N1 | false | CCC1CC(C)CC(C(C)(C)C)C1 | O=C1C=CNCC1 | 201.203 | 45.0123 | -0.7202 | 4 | 2 | 20 | 83.47 |
CNN1N=C(OCC(C)=C)SC1=N | C=C(C)COc1nn(NC)c(=N)s1 | false | CCC1CC(CCC(C)C)CC1C | N=c1[nH]ncs1 | 200.267 | 51.5524 | 0.55227 | 6 | 2 | 25 | 62.93 |
NCC=C1NS(=O)(=O)CC=C1C=C | C=CC1=CCS(=O)(=O)NC1=CCN | false | CCCC1CC(C)(C)CCC1CC | C=C1C=CCS(=O)(=O)N1 | 200.263 | 52.3399 | -0.1256 | 3 | 2 | 25 | 72.19 |
C=C1CNC2=NSC(=C2)C(=O)NC1 | C=C1CNC(=O)c2cc(ns2)NC1 | false | CC1CCC2CCC(C2)C(C)CC1 | C=C1CNC(=O)c2cc(ns2)NC1 | 195.247 | 52.0769 | 0.8546 | 4 | 2 | 22 | 54.02 |
CCC1=C2C(=NS1)N=C(C)C=C2C | CCc1snc2nc(C)cc(C)c12 | false | CCC1CCC2CC(C)CC(C)C12 | c1cnc2nscc2c1 | 192.287 | 56.267 | 2.87054 | 3 | 0 | 25 | 25.78 |
CCC12CN(C1)C1C2C2=CSN=C12 | CCC12CN(C1)C1c3nscc3C12 | false | CCC12CC(C1)C1C3CCCC3C12 | c1snc2c1C1C3CN(C3)C21 | 192.287 | 51.893 | 2.007 | 3 | 0 | 25 | 16.13 |
CC1(N)CC2=C(NC1=N)C=C(O)S2 | CC1(N)Cc2sc(O)cc2NC1=N | false | CC1CC2CC(C)C(C)(C)CC2C1 | N=C1CCc2sccc2N1 | 197.263 | 53.6296 | 1.11637 | 4 | 4 | 24 | 82.13 |
CC1CCC2=C(C1)C(=NS2)[N+]([O-])=O | CC1CCc2snc([N+](=O)[O-])c2C1 | false | CC1CCC2CCC(C(C)C)C2C1 | c1nsc2c1CCCC2 | 198.247 | 49.9574 | 2.1761 | 4 | 0 | 23 | 56.03 |
CC(=N)N1CCNC(C#C)S1(=O)=O | C#CC1NCCN(C(C)=N)S1(=O)=O | false | CCC1CCCC(C(C)C)C1(C)C | O=S1(=O)CNCCN1 | 201.251 | 49.6502 | -0.82213 | 4 | 2 | 24 | 73.26 |
NC(=S)N(C=NO)C1=CC=CN=C1 | NC(=S)N(C=NO)c1cccnc1 | false | CCCC(C(C)C)C1CCCCC1 | c1ccncc1 | 196.235 | 53.7799 | 0.5491 | 4 | 2 | 21 | 74.74 |
OC1CC(C=O)S(=O)(=O)C1CC=C | C=CCC1C(O)CC(C=O)S1(=O)=O | false | CCCC1C(C)CC(CC)C1(C)C | O=S1(=O)CCCC1 | 204.247 | 47.9976 | -0.322 | 4 | 1 | 25 | 71.44 |
CNC1CCC11NC(=S)N(O)C1=O | CNC1CCC12NC(=S)N(O)C2=O | false | CCC1CCC12CC(C)C(C)C2C | O=C1NC(=S)NC12CCC2 | 201.251 | 49.1789 | -0.7871 | 4 | 3 | 24 | 64.6 |
CC1CN2C(=C1)C(C)CN(N)C2=S | CC1C=C2C(C)CN(N)C(=S)N2C1 | false | CC1CC2C(C)CC(C)C(C)C2C1 | S=C1NCCC2=CCCN12 | 197.307 | 56.6084 | 0.9323 | 2 | 1 | 28 | 32.5 |
OC1=C2C(=N)N(CC=C)SC2=NO1 | C=CCn1sc2noc(O)c2c1=N | false | CCCC1CC2CCC(C)C2C1C | N=c1[nH]sc2nocc12 | 197.219 | 47.5925 | 1.06187 | 6 | 2 | 20 | 75.04 |
NN=CC(CO)NC1=CSC(N)=C1 | NN=CC(CO)Nc1csc(N)c1 | false | CCCC(CC)CC1CCC(C)C1 | c1ccsc1 | 200.267 | 55.9073 | 0.0476 | 6 | 4 | 25 | 96.66 |
CC1=C(SNC1=O)C(C)(CO)C=O | Cc1c(C(C)(C=O)CO)s[nH]c1=O | false | CCC(C)(CC)C1CCC(C)C1C | O=c1ccs[nH]1 | 201.247 | 50.1785 | 0.19372 | 4 | 2 | 24 | 70.16 |
NC1=NC=C(CCCC(=C)C=C)S1 | C=CC(=C)CCCc1cnc(N)s1 | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 194.303 | 58.8014 | 2.7902 | 3 | 1 | 27 | 38.91 |
CN1C2(CO)C3CC2C(O3)S1(=O)=O | CN1C2(CO)C3CC2C(O3)S1(=O)=O | true | CCC12C3CC(C1C3)C(C)(C)C2C | O=S1(=O)NC2C3CC2C1O3 | 205.235 | 43.2676 | -1.2625 | 4 | 1 | 24 | 66.84 |
CNC(C=CC)C1=C(C)SC(=O)N1 | CC=CC(NC)c1[nH]c(=O)sc1C | false | CCCC(CC)C1CC(C)CC1C | O=c1[nH]ccs1 | 198.291 | 56.2914 | 1.58142 | 3 | 2 | 27 | 44.89 |
ONC(=S)N1CCOCCC1C=C | C=CC1CCOCCN1C(=S)NO | false | CCC(C)C1CCCCCC1CC | C1CNCCOC1 | 202.279 | 53.6472 | 0.527 | 3 | 2 | 27 | 44.73 |
C1C2CC3=CN=C(NCC#CC12)S3 | C1#CC2CC2Cc2cnc(s2)NC1 | false | C1CCC2CC2CC2CCC(C1)C2 | C1#CC2CC2Cc2cnc(s2)NC1 | 190.271 | 53.6807 | 1.7506 | 3 | 1 | 23 | 24.92 |
NC(=S)N1NC=C2CC(=O)CN=C12 | NC(=S)N1NC=C2CC(=O)CN=C21 | false | CC1CCC2C(CCC2C(C)C)C1 | O=C1CN=C2NNC=C2C1 | 196.235 | 51.7691 | -0.6946 | 4 | 2 | 21 | 70.72 |
CC(CCN)CC1=C(CN)SC=C1 | CC(CCN)Cc1ccsc1CN | false | CCCC(C)CC1CCCC1CC | c1ccsc1 | 198.335 | 58.7498 | 1.7342 | 3 | 2 | 31 | 52.04 |
O=S1(=O)NOC2CC(N1)C2C1CC1 | O=S1(=O)NOC2CC(N1)C2C1CC1 | true | CC1(C)CCC2CC(C1)C2C1CC1 | O=S1(=O)NOC2CC(N1)C2C1CC1 | 204.251 | 44.6832 | -0.4773 | 3 | 2 | 25 | 67.43 |
CCC1=COC(C1=C)C1=NN=CS1 | C=C1C(CC)=COC1c1nncs1 | false | CCC1CCC(C2CCCC2)C1C | C=C1C=COC1c1nncs1 | 194.259 | 51.249 | 2.4595 | 4 | 0 | 23 | 35.01 |
NC(=O)C1CC1C=CC1=CSN=N1 | NC(=O)C1CC1C=Cc1csnn1 | false | CC(C)C1CC1CCC1CCCC1 | C(=CC1CC1)c1csnn1 | 195.247 | 49.7344 | 0.6727 | 4 | 1 | 22 | 68.87 |
N=C1NCCS(=O)(=O)C11COCO1 | N=C1NCCS(=O)(=O)C12COCO2 | false | CC1CCCC(C)(C)C12CCCC2 | N=C1NCCS(=O)(=O)C12COCO2 | 206.223 | 44.1512 | -1.31773 | 5 | 2 | 23 | 88.48 |
COC12CC(C1N)C1NS(=O)(=O)C21 | COC12CC(C3NS(=O)(=O)C31)C2N | false | CCC12CC(C3CC(C)(C)C31)C2C | O=S1(=O)NC2C3CC(C3)C21 | 204.251 | 45.4539 | -1.5974 | 4 | 2 | 25 | 81.42 |
CC(O)CN(O)C(=S)N1CC1CO | CC(O)CN(O)C(=S)N1CC1CO | true | CCC1CC1C(C)C(C)CC(C)C | C1CN1 | 206.267 | 50.3511 | -0.9802 | 4 | 3 | 27 | 66.94 |
COC1(CC2=CSC=C2CO1)C=O | COC1(C=O)Cc2cscc2CO1 | false | CCC1(CC)CCC2CCCC2C1 | c1scc2c1CCOC2 | 198.243 | 48.616 | 1.3624 | 4 | 0 | 23 | 35.53 |
CC1C2N1C(CC=C)=C(C)S2(=O)=O | C=CCC1=C(C)S(=O)(=O)C2C(C)N12 | false | CCCC1C2C(C)C2C(C)(C)C1C | O=S1(=O)C=CN2CC21 | 199.275 | 51.5228 | 1.2526 | 3 | 0 | 26 | 37.15 |
CN1C=CC2(CO2)CONS1(=O)=O | CN1C=CC2(CONS1(=O)=O)CO2 | false | CC1CCC2(CCCC1(C)C)CC2 | O=S1(=O)NC=CC2(CON1)CO2 | 206.223 | 43.5935 | -1.0195 | 4 | 1 | 23 | 71.17 |
CNN(C(=C)CC#N)S(=O)(=O)C=C | C=CS(=O)(=O)N(NC)C(=C)CC#N | false | CCCC(C)C(CC)C(C)(C)CC | 201.251 | 49.3855 | 0.32348 | 4 | 1 | 24 | 73.2 | |
CCC1C2NNC(=S)N3OCCC123 | CCC1C2NNC(=S)N3OCCC123 | true | CCC1C2CCC(C)C3CCCC312 | S=C1NNC2CC23CCON13 | 199.279 | 51.5774 | 0.1636 | 3 | 2 | 26 | 36.53 |
CC1(C=C)C2C(CN)N(O)C(=S)N12 | C=CC1(C)C2C(CN)N(O)C(=S)N21 | false | CCC1C(C)C(C)C2C1C2(C)CC | S=C1NCC2CN12 | 199.279 | 53.2949 | -0.0677 | 3 | 2 | 26 | 52.5 |
NNC(=S)N(CC1CC1)C(=C)C=C | C=CC(=C)N(CC1CC1)C(=S)NN | false | CCC(C)C(CC1CC1)C(C)CC | C1CC1 | 197.307 | 58.6881 | 1.1463 | 2 | 2 | 28 | 41.29 |
CCN1SN=CC1=NC(=O)CC#C | C#CCC(=O)N=c1cnsn1CC | false | CCCC(C)CC1CCCC1CC | N=c1cns[nH]1 | 195.247 | 49.798 | 0.4151 | 4 | 0 | 22 | 47.25 |
CC1CC2C3OC1CC2(O)S3(=O)=O | CC1CC2C3OC1CC2(O)S3(=O)=O | true | CC1CC2C3CC1CC2(C)C3(C)C | O=S1(=O)C2CC3CCC2C1O3 | 204.247 | 44.4186 | -0.1256 | 4 | 1 | 25 | 63.6 |
CCCCN1SC(NC1=NC)=NO | CCCCn1sc(=NO)[nH]c1=NC | false | CCCCC1CC(CC)CC1CC | N=c1[nH]sc(=N)[nH]1 | 202.283 | 50.4042 | 0.4982 | 5 | 2 | 27 | 65.67 |
CC(C)(C)C1=NC(=CS1)C1CNC1 | CC(C)(C)c1nc(C2CNC2)cs1 | false | CC(C)(C)C1CCC(C2CCC2)C1 | c1nc(C2CNC2)cs1 | 196.319 | 56.4247 | 2.1274 | 3 | 1 | 29 | 24.92 |
CNC1(C)C=CCS(=O)(=O)C1=CC | CC=C1C(C)(NC)C=CCS1(=O)=O | false | CCC1C(C)(C)CCCC1(C)CC | C=C1CC=CCS1(=O)=O | 201.291 | 54.1485 | 0.8529 | 3 | 1 | 28 | 46.17 |
CC1=C2OCCC22CCC2S1(=O)=O | CC1=C2OCCC23CCC3S1(=O)=O | false | CC1C2CCCC23CCC3C1(C)C | O=S1(=O)C=C2OCCC23CCC31 | 200.259 | 47.6438 | 1.2154 | 3 | 0 | 25 | 43.37 |
NS(=O)(=O)CC1OCCN(O)C1=N | N=C1C(CS(N)(=O)=O)OCCN1O | false | CC1CCCC(CC(C)(C)C)C1C | N=C1COCCN1 | 209.227 | 43.9334 | -1.65783 | 5 | 3 | 24 | 116.71 |
CC1=C2OC=C(C)CCNC1=NS2 | CC1=COc2snc(c2C)NCC1 | false | CC1CCCC2CCC(CC1)C2C | C1=COc2cc(ns2)NCC1 | 196.275 | 54.3427 | 2.54972 | 4 | 1 | 25 | 34.15 |
CN1C2C3CC1CS(=O)(=O)C23C#N | CN1C2CC3C1C3(C#N)S(=O)(=O)C2 | false | CCC12C3CC(CC1(C)C)C(C)C32 | O=S1(=O)CC2CC3C(N2)C31 | 198.247 | 45.5768 | -0.62032 | 4 | 0 | 23 | 61.17 |
CC1OC2CN(C2)C1C1=NSC=N1 | CC1OC2CN(C2)C1c1ncsn1 | false | CC1CC2CC(C2)C1C1CCCC1 | c1nc(C2COC3CN2C3)ns1 | 197.263 | 48.558 | 0.6821 | 5 | 0 | 24 | 38.25 |
N=CNS(=O)(=O)C=CC(=N)N1CC1 | N=CNS(=O)(=O)C=CC(=N)N1CC1 | true | CCCC(C)(C)CCC(C)C1CC1 | C1CN1 | 202.239 | 49.2789 | -0.68056 | 4 | 3 | 23 | 96.88 |
OC12CC3OC1OC(=C)C2S3(=O)=O | C=C1OC2OC3CC2(O)C1S3(=O)=O | false | CC1CC2CC3CC2(C)C1C3(C)C | C=C1OC2OC3CC2C1S3(=O)=O | 204.203 | 41.1606 | -0.8691 | 5 | 1 | 21 | 72.83 |
CC1=CCCS(=O)(=O)C(C)(C)CC1 | CC1=CCCS(=O)(=O)C(C)(C)CC1 | true | CC1CCCC(C)(C)C(C)(C)CC1 | O=S1(=O)CCC=CCCC1 | 202.319 | 55.4738 | 2.31 | 2 | 0 | 31 | 34.14 |
C#CC1=CCCC1CC1=CN=NS1 | C#CC1=CCCC1Cc1cnns1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(Cc2cnns2)CC1 | 190.271 | 53.253 | 2.0502 | 3 | 0 | 23 | 25.78 |
CNC(=C(C)C=O)C1=NSC(C)=N1 | CNC(=C(C)C=O)c1nsc(C)n1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1ncsn1 | 197.263 | 52.3637 | 0.99582 | 5 | 1 | 24 | 54.88 |
CCOC1=NNC(C)CNC(=S)N1 | CCOC1=NNC(C)CNC(=S)N1 | true | CCCC1CCC(C)CCC(C)C1 | S=C1NC=NNCCN1 | 202.283 | 55.3951 | -0.2503 | 4 | 3 | 27 | 57.68 |
CCC1=C2OC(=O)C(C)(O)C2=NS1 | CCc1snc2c1OC(=O)C2(C)O | false | CCC1CCC2C1CC(C)C2(C)C | O=C1Cc2nscc2O1 | 199.231 | 46.6978 | 0.832 | 5 | 1 | 22 | 59.42 |
CCC1=C(N=CNN=C)C(C)=NS1 | C=NNC=Nc1c(C)nsc1CC | false | CCCCCC1C(C)CCC1CC | c1cnsc1 | 196.279 | 57.0657 | 1.87892 | 4 | 1 | 25 | 49.64 |
CON1SC(=NC1=N)C(C)=CCO | COn1sc(C(C)=CCO)nc1=N | false | CCCC(C)C1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 201.251 | 49.1995 | -0.12193 | 6 | 2 | 24 | 71.13 |
CC(CN1SC=CC1=N)N(C)N=C | C=NN(C)C(C)Cn1sccc1=N | false | CCC(C)C(C)CC1CCCC1C | N=c1ccs[nH]1 | 198.295 | 54.9377 | 0.96497 | 5 | 1 | 27 | 44.38 |
N#CC1=NCC=CN1C1=CSC=C1 | N#CC1=NCC=CN1c1ccsc1 | false | CCC1CCCCC1C1CCCC1 | C1=CN(c2ccsc2)C=NC1 | 189.243 | 53.853 | 2.00388 | 4 | 0 | 20 | 39.39 |
ClC1=CN(OC=C)C(=O)C(=C1)C#C | C#Cc1cc(Cl)cn(OC=C)c1=O | false | CCCC1CC(C)CC(CC)C1C | O=c1cccc[nH]1 | 195.605 | 50.424 | 1.0551 | 3 | 0 | 19 | 31.23 |
C=CC1=C2SC3=C(N=NN3)C2=CS1 | C=Cc1scc2c1sc1[nH]nnc12 | false | CCC1CCC2C3CCCC3CC12 | c1scc2c1sc1[nH]nnc12 | 207.283 | 57.2397 | 2.8771 | 4 | 1 | 18 | 41.57 |
CC(CC#CC1CS(=O)(=O)N1)C=O | CC(C=O)CC#CC1CS(=O)(=O)N1 | false | CCC(C)CCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 201.247 | 48.3315 | -0.4835 | 3 | 1 | 24 | 63.24 |
COC1=C(C)CN=C2OC(=O)SN12 | COC1=C(C)CN=C2OC(=O)SN21 | false | CCC1C(C)CCC2CC(C)CC21 | O=C1OC2=NCC=CN2S1 | 200.219 | 47.922 | 1.3343 | 6 | 0 | 21 | 51.13 |
NCCC(=N)NCC1=CC=C(O)S1 | N=C(CCN)NCc1ccc(O)s1 | false | CCCC(C)CCC1CCC(C)C1 | c1ccsc1 | 199.279 | 54.2216 | 0.86937 | 4 | 4 | 26 | 82.13 |
CN1C2C3CC(O)C(C13C)S2(=O)=O | CN1C2C3CC(O)C(C31C)S2(=O)=O | false | CC1CC2C3C(C)C2(C)C1C3(C)C | O=S1(=O)C2CCC3C2NC31 | 203.263 | 46.7776 | -0.8056 | 4 | 1 | 26 | 57.61 |
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